N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine

C30H50ClN5 — CID 143347107

IUPACN-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)NCl.C=CCC1=C(N(C)C)C=C(CCNC(=C)C(=C)C/C=C(C)\N=C\C)C=CC1.CN(C)C
InChIInChI=1S/C24H35N3.C3H6ClN.C3H9N/c1-8-11-23-13-10-12-22(18-24(23)27(6)7)16-17-26-21(5)19(3)14-15-20(4)25-9-2;1-3(2)5-4;1-4(2)3/h8-10,12,15,18,26H,1,3,5,11,13-14,16-17H2,2,4,6-7H3;5H,1H2,2H3;1-3H3/b20-15-,25-9+;;
InChIKeyXBNVSDZIJCALDO-BDZLZXEJSA-N
MW516.22 g/mol
LogP7.14
Rot. Bonds12

About N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine

N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143347107) has the molecular formula C30H50ClN5 and a molecular weight of 516.22 g/mol. Its IUPAC name is N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
PubChem CID143347107
Molecular FormulaC30H50ClN5
Molecular Weight516.22 g/mol
Exact Mass515.38
IUPAC NameN-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)NCl.C=CCC1=C(N(C)C)C=C(CCNC(=C)C(=C)C/C=C(C)\N=C\C)C=CC1.CN(C)C
InChIInChI=1S/C24H35N3.C3H6ClN.C3H9N/c1-8-11-23-13-10-12-22(18-24(23)27(6)7)16-17-26-21(5)19(3)14-15-20(4)25-9-2;1-3(2)5-4;1-4(2)3/h8-10,12,15,18,26H,1,3,5,11,13-14,16-17H2,2,4,6-7H3;5H,1H2,2H3;1-3H3/b20-15-,25-9+;;
InChIKeyXBNVSDZIJCALDO-BDZLZXEJSA-N
XLogP7.14
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.22
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine with MolForge

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Related Compounds

(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
CID 143342506
ethenamine;(2E,4E)-5-ethenyl-2-methyl-6-methylidene-N-[(4Z)-3-[(E)-4-methyliminobut-2-en-2-yl]iminohexa-1,4-dien-2-yl]octa-2,4-dien-1-amine;2-methylprop-1-ene
CID 143343272
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine;(3E,5E)-2,3,6-trimethylocta-1,3,5-triene
CID 143343650
ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine
CID 143415695
(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine;ethane;molecular hydrogen
CID 143673684
N-(2-cyclohepta-1,4,6-trien-1-ylethyl)-N,N'-dimethyl-N'-[1-[(Z)-2-methyliminoethylideneamino]ethenyl]ethane-1,2-diamine;N-[(2Z,4Z)-hepta-2,4-dien-2-yl]methanimine;N-methylethanamine
CID 144147440
N-[(3E,6Z)-7-(ethylideneamino)-3,6-dimethyl-5-methylideneocta-1,3,6-trien-2-yl]-N',N'-dipropylethane-1,2-diamine
CID 156122064
N'-[(2,5-dimethyl-2H-azepin-7-yl)methyl]-N'-[(E)-4-(ethylideneamino)-5-methyloct-4-en-3-yl]pentane-1,5-diamine
CID 156421106
5-[(2S)-butan-2-yl]-6-(ethylideneamino)-N-methylcyclohepta-1,3,5-trien-1-amine;(3Z,5Z)-N,N,5-trimethyl-2-methylidenehepta-3,5-dien-1-amine
CID 162682981
(1Z,3Z,6Z)-5-[(E)-1-[2-(butylamino)prop-2-enylideneamino]but-1-en-2-yl]-1-N,2-N,2-N-trimethylocta-1,3,6-triene-1,2-diamine
CID 173871046
(3E,4Z,7Z)-N-but-1-en-2-yl-5-ethenyl-3-ethylidene-7-[(ethylideneamino)methylidene]nona-4,8-dien-2-amine
CID 142901966

Frequently Asked Questions

What is the IUPAC name of N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine (CID 143347107) is N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine is C=C(C)NCl.C=CCC1=C(N(C)C)C=C(CCNC(=C)C(=C)C/C=C(C)\N=C\C)C=CC1.CN(C)C.
What is the InChIKey of N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is XBNVSDZIJCALDO-BDZLZXEJSA-N. The full InChI is InChI=1S/C24H35N3.C3H6ClN.C3H9N/c1-8-11-23-13-10-12-22(18-24(23)27(6)7)16-17-26-21(5)19(3)14-15-20(4)25-9-2;1-3(2)5-4;1-4(2)3/h8-10,12,15,18,26H,1,3,5,11,13-14,16-17H2,2,4,6-7H3;5H,1H2,2H3;1-3H3/b20-15-,25-9+;;.
What are the key properties of N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine?
N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 516.22 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloroprop-1-en-2-amine;N,N-dimethylmethanamine;6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143347107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).