6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine

C23H44N2 — CID 91065219

IUPAC6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine
SMILESCCC1=CC=C(C(N)CC(C)C)C(C)(C(C)C(C)CC(C)C(C)N)C1
InChIInChI=1S/C23H44N2/c1-9-20-10-11-21(22(25)12-15(2)3)23(8,14-20)18(6)16(4)13-17(5)19(7)24/h10-11,15-19,22H,9,12-14,24-25H2,1-8H3
InChIKeyWNNPHMRWFHMKJN-UHFFFAOYSA-N
MW348.62 g/mol
LogP5.68
Rot. Bonds9

About 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine

6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine (PubChem CID 91065219) has the molecular formula C23H44N2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine.

Molecular Properties

Compound Name6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine
PubChem CID91065219
Molecular FormulaC23H44N2
Molecular Weight348.62 g/mol
Exact Mass348.35
IUPAC Name6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine
SMILESCCC1=CC=C(C(N)CC(C)C)C(C)(C(C)C(C)CC(C)C(C)N)C1
InChIInChI=1S/C23H44N2/c1-9-20-10-11-21(22(25)12-15(2)3)23(8,14-20)18(6)16(4)13-17(5)19(7)24/h10-11,15-19,22H,9,12-14,24-25H2,1-8H3
InChIKeyWNNPHMRWFHMKJN-UHFFFAOYSA-N
XLogP5.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine with MolForge

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Related Compounds

(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373945
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaen-1-amine
CID 121373950
poly(beta-D-mannuronate) lyase
CID 168356126
(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373971
(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 121373982
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-1-amine
CID 445554
Menthenamine
CID 129691874
1-(2-Fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine
CID 142905008
(10Z,13E)-10-[(Z)-1,2-difluoroethenyl]-5,6,9-trimethylpentadeca-10,13-dien-2-amine
CID 144405281
3-Phenanthreneethanamine, 8-(aminomethyl)-3,4,4a,4b,5,6,7,8,8a,9-decahydro-4b,8-dimethyl-2-(1-methylethyl)-
CID 294336
3-Buten-2-amine, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 5365160
(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-amine
CID 444636

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine?
The IUPAC name of 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine (CID 91065219) is 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine.
What is the SMILES notation for 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine?
The canonical SMILES for 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine is CCC1=CC=C(C(N)CC(C)C)C(C)(C(C)C(C)CC(C)C(C)N)C1.
What is the InChIKey of 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine?
The InChIKey is WNNPHMRWFHMKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2/c1-9-20-10-11-21(22(25)12-15(2)3)23(8,14-20)18(6)16(4)13-17(5)19(7)24/h10-11,15-19,22H,9,12-14,24-25H2,1-8H3.
What are the key properties of 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine?
6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine has a molecular weight of 348.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine is sourced from PubChem (CID 91065219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).