N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine

C21H30N2 — CID 172606854

IUPACN-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine
SMILESC=C/C=c1/c(C(CCC=C)CN(C)CC(C)C=C)ccnc1=C
InChIInChI=1S/C21H30N2/c1-7-10-12-19(16-23(6)15-17(4)9-3)21-13-14-22-18(5)20(21)11-8-2/h7-9,11,13-14,17,19H,1-3,5,10,12,15-16H2,4,6H3/b20-11+
InChIKeyDIHHPTDCYOWAEF-RGVLZGJSSA-N
MW310.49 g/mol
LogP3.26
Rot. Bonds10

About N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine

N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine (PubChem CID 172606854) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine.

Molecular Properties

Compound NameN-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine
PubChem CID172606854
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC NameN-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine
SMILESC=C/C=c1/c(C(CCC=C)CN(C)CC(C)C=C)ccnc1=C
InChIInChI=1S/C21H30N2/c1-7-10-12-19(16-23(6)15-17(4)9-3)21-13-14-22-18(5)20(21)11-8-2/h7-9,11,13-14,17,19H,1-3,5,10,12,15-16H2,4,6H3/b20-11+
InChIKeyDIHHPTDCYOWAEF-RGVLZGJSSA-N
XLogP3.26
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-fluoropropyl)cyclohexa-1,5-dien-1-yl]-6-methylidene-4-[(Z)-prop-1-enyl]-5H-1,4-diazepine
CID 153613140
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
(3Z,5Z)-1-[5-(5-iminopentan-2-yl)cyclohexa-1,3-dien-1-yl]-10,10a-dihydro-2H-1-benzazocin-5-amine
CID 89531137
(Z,4S,5Z)-5-ethylidene-N,N,4-trimethyl-8-methyliminooct-6-en-1-amine
CID 89839678
N-[(Z)-[(3R,4bR)-9-hept-6-enyl-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
CID 90269809
[3-[[(3-Ethyl-4,5-dimethylhex-1-en-2-yl)-methylazaniumylidene]methyl]-4,5-dimethylhepta-1,3-dien-2-yl]-dimethyl-propylazanium
CID 90941773
N-[(Z)-2-[1-[(Z)-1-cyclohexylprop-1-enyl]-3-methyl-6-methylidenepyrazin-2-yl]ethenyl]methanimine
CID 121400281
2,3-Diethyl-2,3,5-trimethyl-6-methylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123157647
N-but-2-en-2-yl-N,7,12-trimethyl-3-[1-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethylidene]-4-prop-1-enylhexadeca-1,4,7,9,14-pentaen-8-amine
CID 123173713
N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine
CID 123309080
4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium
CID 123541845
2,2-Diethyl-5-methyl-3,6-dimethylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123792117

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine?
The IUPAC name of N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine (CID 172606854) is N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine.
What is the SMILES notation for N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine?
The canonical SMILES for N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine is C=C/C=c1/c(C(CCC=C)CN(C)CC(C)C=C)ccnc1=C.
What is the InChIKey of N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine?
The InChIKey is DIHHPTDCYOWAEF-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H30N2/c1-7-10-12-19(16-23(6)15-17(4)9-3)21-13-14-22-18(5)20(21)11-8-2/h7-9,11,13-14,17,19H,1-3,5,10,12,15-16H2,4,6H3/b20-11+.
What are the key properties of N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine?
N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine has a molecular weight of 310.49 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylbut-3-enyl)-2-[(3Z)-2-methylidene-3-prop-2-enylidene-4-pyridinyl]hex-5-en-1-amine is sourced from PubChem (CID 172606854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).