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

C17H31N — CID 10966903

IUPAC(E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
SMILESCCCCNC(C)/C=C/C1C(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/h9-11,15-16,18H,6-8,12-13H2,1-5H3/b11-10+
InChIKeyIBFPBHBEWKYDKD-ZHACJKMWSA-N
MW249.44 g/mol
LogP4.70
Rot. Bonds6

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

(E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine (PubChem CID 10966903) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
PubChem CID10966903
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name(E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
SMILESCCCCNC(C)/C=C/C1C(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/h9-11,15-16,18H,6-8,12-13H2,1-5H3/b11-10+
InChIKeyIBFPBHBEWKYDKD-ZHACJKMWSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethylamine, N-allyl-2-(2-cyclopentenyl)-1-methyl-
CID 49661
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
N-Ethyl-5-(1-(ethylamino)-1-methylethyl)-2-methyl-2-cyclohexen-1-amine
CID 375999
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine
CID 123780514
(2S,6S)-6-(2-methylpropyl)-2-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 10866958
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]butan-1-amine
CID 73110433
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]ethanamine
CID 129995660
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propan-2-amine
CID 134895590
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]cyclohexanamine
CID 134895693
(E)-1-cyclohexyl-N,2-dipropylhex-2-en-1-amine
CID 134999587
N-[(7,8,9,10-tetramethyl-1-tricyclo[4.2.2.22,5]dodeca-3,7,11-trienyl)methyl]ethanamine
CID 135011462

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The IUPAC name of (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine (CID 10966903) is (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The canonical SMILES for (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine is CCCCNC(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
The InChIKey is IBFPBHBEWKYDKD-ZHACJKMWSA-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/h9-11,15-16,18H,6-8,12-13H2,1-5H3/b11-10+.
What are the key properties of (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine?
(E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine has a molecular weight of 249.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine is sourced from PubChem (CID 10966903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).