2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine

C21H34N2 — CID 134525712

IUPAC2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine
SMILESC=C/C=C(\C=C/CCC)C1(C)C=C(C)C(CN)=C(NC(C)C)C1
InChIInChI=1S/C21H34N2/c1-7-9-10-12-18(11-8-2)21(6)13-17(5)19(15-22)20(14-21)23-16(3)4/h8,10-13,16,23H,2,7,9,14-15,22H2,1,3-6H3/b12-10-,18-11+
InChIKeyGEKTYVAPMKTACO-KPGOJGKGSA-N
MW314.52 g/mol
LogP5.02
Rot. Bonds8

About 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine

2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine (PubChem CID 134525712) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine
PubChem CID134525712
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine
SMILESC=C/C=C(\C=C/CCC)C1(C)C=C(C)C(CN)=C(NC(C)C)C1
InChIInChI=1S/C21H34N2/c1-7-9-10-12-18(11-8-2)21(6)13-17(5)19(15-22)20(14-21)23-16(3)4/h8,10-13,16,23H,2,7,9,14-15,22H2,1,3-6H3/b12-10-,18-11+
InChIKeyGEKTYVAPMKTACO-KPGOJGKGSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
CID 126586993
(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187710
(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
CID 134478962
(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine
CID 139447422
4-[(E)-2-fluoroethenyl]-3-[(Z)-prop-1-enyl]-2,8-diazaspiro[4.5]dec-3-ene
CID 143498263
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CID 144086546
(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
CID 167146945
1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
CID 174319044
(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine
CID 176540313
2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940470
(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940473
4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
CID 58598920

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine (CID 134525712) is 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine is C=C/C=C(\C=C/CCC)C1(C)C=C(C)C(CN)=C(NC(C)C)C1.
What is the InChIKey of 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine?
The InChIKey is GEKTYVAPMKTACO-KPGOJGKGSA-N. The full InChI is InChI=1S/C21H34N2/c1-7-9-10-12-18(11-8-2)21(6)13-17(5)19(15-22)20(14-21)23-16(3)4/h8,10-13,16,23H,2,7,9,14-15,22H2,1,3-6H3/b12-10-,18-11+.
What are the key properties of 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine?
2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine has a molecular weight of 314.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,5-dimethyl-5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-N-propan-2-ylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 134525712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).