(E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine

C17H31N — CID 7451913

IUPAC(E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCCCCN[C@@H](C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H31N/c1-6-7-13-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h10-11,15,18H,6-9,12-13H2,1-5H3/b11-10+/t15-/m0/s1
InChIKeyMQSYMRRWRYOKJA-NKSUMMKUSA-N
MW249.44 g/mol
LogP4.85
Rot. Bonds6

About (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine

(E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (PubChem CID 7451913) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
PubChem CID7451913
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name(E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCCCCN[C@@H](C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H31N/c1-6-7-13-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h10-11,15,18H,6-9,12-13H2,1-5H3/b11-10+/t15-/m0/s1
InChIKeyMQSYMRRWRYOKJA-NKSUMMKUSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

Retinylamine
CID 444596
(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 57814841
(2E,4E,6E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 101387724
(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373940
poly(beta-D-mannuronate) lyase
CID 168356126
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 444771
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 445530
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 5496520
4-[2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,6-heptadien-4-amine
CID 5018062
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 191107
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine
CID 123673126

Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The IUPAC name of (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (CID 7451913) is (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.
What is the SMILES notation for (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The canonical SMILES for (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is CCCCN[C@@H](C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The InChIKey is MQSYMRRWRYOKJA-NKSUMMKUSA-N. The full InChI is InChI=1S/C17H31N/c1-6-7-13-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h10-11,15,18H,6-9,12-13H2,1-5H3/b11-10+/t15-/m0/s1.
What are the key properties of (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
(E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine has a molecular weight of 249.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-butyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is sourced from PubChem (CID 7451913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).