3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine

C21H35N3 — CID 170091124

IUPAC3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine
SMILESC=CC(NC(=C)C(C)NC)N(C)C1=CCC(C)(CCC(=C)C)C=C1
InChIInChI=1S/C21H35N3/c1-9-20(23-18(5)17(4)22-7)24(8)19-11-14-21(6,15-12-19)13-10-16(2)3/h9,11-12,14,17,20,22-23H,1-2,5,10,13,15H2,3-4,6-8H3
InChIKeyAGZRARMRFYSUMH-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.35
Rot. Bonds10

About 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine

3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine (PubChem CID 170091124) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine
PubChem CID170091124
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine
SMILESC=CC(NC(=C)C(C)NC)N(C)C1=CCC(C)(CCC(=C)C)C=C1
InChIInChI=1S/C21H35N3/c1-9-20(23-18(5)17(4)22-7)24(8)19-11-14-21(6,15-12-19)13-10-16(2)3/h9,11-12,14,17,20,22-23H,1-2,5,10,13,15H2,3-4,6-8H3
InChIKeyAGZRARMRFYSUMH-UHFFFAOYSA-N
XLogP4.35
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-cyclohexa-2,4-dien-1-yl-4-[6-(cyclohex-2-en-1-ylamino)-1-methylcyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-methylmethanediamine
CID 89395450
1-(6-Ethenyl-8,8-dimethylnona-2,5-dien-2-yl)-2-ethyl-4-methylimidazolidine
CID 123169502
2-Methyl-3-(2,4,6,6-tetramethylcyclohexa-2,4-dien-1-yl)-1,2-dihydroimidazole
CID 126634630
2-[(2E,4E)-3,5-dimethyl-8-(5-methylcyclohepta-1,4,6-trien-1-yl)undeca-2,4-dien-2-yl]-3-methyl-5-prop-1-en-2-yl-2,4,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 130216285
1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine
CID 134299320
(3Z)-5-N-ethyl-2-methylidene-1-N-[[3-(3,3,4-trimethylhept-1-en-2-yl)imidazolidin-1-yl]methyl]hexa-3,5-diene-1,5-diamine
CID 138706199
3-(6-Ethyl-2,4,6-trimethylcyclohexa-2,4-dien-1-yl)-4-hept-3-en-4-yl-1,2-dihydroimidazole
CID 141056391
(3Z)-2-N-[[4-(2-cyclohepta-1,3,6-trien-1-ylethyl)piperidin-1-yl]methyl]-3-N-[(2Z,4Z)-hexa-2,4-dienyl]penta-1,3-diene-2,3,4-triamine;ethane
CID 142855679
acetylene;but-1-ene;1-[(Z)-but-2-enyl]-2-ethylcycloheptene;3,5-dimethyl-N-(6-methyl-3-methylidenehept-1-en-4-yl)hept-1-en-2-amine;ethane;ethene;methane;2-methylprop-1-ene;1-N,1-N,3,3-tetramethyl-2-N-[1-(2,4,4-trimethylpent-1-en-3-ylamino)ethenyl]butane-1,2-diamine
CID 143361643
acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane
CID 143424487
4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine
CID 154937833
N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine
CID 154953741

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine?
The IUPAC name of 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine (CID 170091124) is 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine?
The canonical SMILES for 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine is C=CC(NC(=C)C(C)NC)N(C)C1=CCC(C)(CCC(=C)C)C=C1.
What is the InChIKey of 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine?
The InChIKey is AGZRARMRFYSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3/c1-9-20(23-18(5)17(4)22-7)24(8)19-11-14-21(6,15-12-19)13-10-16(2)3/h9,11-12,14,17,20,22-23H,1-2,5,10,13,15H2,3-4,6-8H3.
What are the key properties of 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine?
3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine has a molecular weight of 329.53 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-2-N-[1-[methyl-[4-methyl-4-(3-methylbut-3-enyl)cyclohexa-1,5-dien-1-yl]amino]prop-2-enyl]but-1-ene-2,3-diamine is sourced from PubChem (CID 170091124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).