4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine

C21H38N2 — CID 154937833

IUPAC4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine
SMILESC=C(NC(CCC)C(C)(C)C)C(NC)C(C)(C)C1=CCCC=C1
InChIInChI=1S/C21H38N2/c1-9-13-18(20(3,4)5)23-16(2)19(22-8)21(6,7)17-14-11-10-12-15-17/h11,14-15,18-19,22-23H,2,9-10,12-13H2,1,3-8H3
InChIKeyGZCGTRJBORNGPN-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.20
Rot. Bonds8

About 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine

4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine (PubChem CID 154937833) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine
PubChem CID154937833
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine
SMILESC=C(NC(CCC)C(C)(C)C)C(NC)C(C)(C)C1=CCCC=C1
InChIInChI=1S/C21H38N2/c1-9-13-18(20(3,4)5)23-16(2)19(22-8)21(6,7)17-14-11-10-12-15-17/h11,14-15,18-19,22-23H,2,9-10,12-13H2,1,3-8H3
InChIKeyGZCGTRJBORNGPN-UHFFFAOYSA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[2-[[3-(Dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 2323399
(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
3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine
CID 134187748
(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
CID 134187771
(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
(3E)-3-[[5-ethenyl-4-ethyl-4-methyl-1-(4,4,4-trifluorobutyl)-2,3-dihydropyridin-6-yl]methylidene]hexan-2-amine
CID 144086546
(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine
CID 156519348
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine
CID 167204719
N-[1-(4-butyl-6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)ethenyl]-2,6-dimethylidenepiperidin-3-amine
CID 174245348
(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
N-[(3E,5E,7E,9E)-10-[3-(ethenylamino)-2,6,6-trimethylcyclohexen-1-yl]-4,8-dimethyldeca-1,3,5,7,9-pentaen-2-yl]-2,6-difluoro-5-methylcyclohexa-1,5-dien-1-amine
CID 156797784

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine?
The IUPAC name of 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) is 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine is C=C(NC(CCC)C(C)(C)C)C(NC)C(C)(C)C1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine?
The InChIKey is GZCGTRJBORNGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-9-13-18(20(3,4)5)23-16(2)19(22-8)21(6,7)17-14-11-10-12-15-17/h11,14-15,18-19,22-23H,2,9-10,12-13H2,1,3-8H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine?
4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine has a molecular weight of 318.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-2-N-(2,2-dimethylhexan-3-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine is sourced from PubChem (CID 154937833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).