N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine

C17H32N2 — CID 166963206

IUPACN-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine
SMILES[H]/N=C/C(CNCCCC)CC1=CCCC(CC)CC1
InChIInChI=1S/C17H32N2/c1-3-5-11-19-14-17(13-18)12-16-8-6-7-15(4-2)9-10-16/h8,13,15,17-19H,3-7,9-12,14H2,1-2H3/b18-13+
InChIKeyUBRUPXDRTAWDQL-QGOAFFKASA-N
MW264.46 g/mol
LogP4.56
Rot. Bonds9

About N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine

N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine (PubChem CID 166963206) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine.

Molecular Properties

Compound NameN-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine
PubChem CID166963206
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC NameN-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine
SMILES[H]/N=C/C(CNCCCC)CC1=CCCC(CC)CC1
InChIInChI=1S/C17H32N2/c1-3-5-11-19-14-17(13-18)12-16-8-6-7-15(4-2)9-10-16/h8,13,15,17-19H,3-7,9-12,14H2,1-2H3/b18-13+
InChIKeyUBRUPXDRTAWDQL-QGOAFFKASA-N
XLogP4.56
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 70378160
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(Z)-N-(3-iminopropyl)octadec-9-en-1-amine
CID 88294319
3-N-(2-cyclohex-3-en-1-yl-4-methylcyclohexen-1-yl)-5-iminopentane-1,3-diamine
CID 89395409
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
CID 123270462
N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine
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2-ethyl-N-(3-imino-4-methylpentyl)-7,12,16-trimethylheptadeca-11,15-dien-1-amine
CID 123367181
N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine
CID 123372576
N-(3,5-diethyl-2-methylhept-3-enyl)-6-ethylundecan-1-amine
CID 123594746
5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine
CID 123647192
3-buta-1,3-dienyl-8-ethenyl-4-(2-iminoethyl)-N-methyltrideca-2,10-dien-1-amine
CID 123728852
8-(2-aminoethyl)-9-methylidene-N-propylundec-3-ene-1,11-diamine
CID 123743235

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine?
The IUPAC name of N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine (CID 166963206) is N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine.
What is the SMILES notation for N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine?
The canonical SMILES for N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine is [H]/N=C/C(CNCCCC)CC1=CCCC(CC)CC1.
What is the InChIKey of N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine?
The InChIKey is UBRUPXDRTAWDQL-QGOAFFKASA-N. The full InChI is InChI=1S/C17H32N2/c1-3-5-11-19-14-17(13-18)12-16-8-6-7-15(4-2)9-10-16/h8,13,15,17-19H,3-7,9-12,14H2,1-2H3/b18-13+.
What are the key properties of N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine?
N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine has a molecular weight of 264.46 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5-ethylcyclohepten-1-yl)methyl]-3-iminopropan-1-amine is sourced from PubChem (CID 166963206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).