(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine

C19H37N — CID 68093722

IUPAC(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine
SMILESCCC[C@H](C)N(CC)CCCC[C@@H]1C[C@@H](CC=C1C)C
InChIInChI=1S/C19H37N/c1-6-10-18(5)20(7-2)14-9-8-11-19-15-16(3)12-13-17(19)4/h13,16,18-19H,6-12,14-15H2,1-5H3/t16-,18+,19-/m1/s1
InChIKeyAQKKCHWAWKWTSH-NZSAHSFTSA-N
MW279.50 g/mol
LogP5.80
Rot. Bonds9

About (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine

(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine (PubChem CID 68093722) has the molecular formula C19H37N and a molecular weight of 279.50 g/mol. Its IUPAC name is (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine
PubChem CID68093722
Molecular FormulaC19H37N
Molecular Weight279.50 g/mol
Exact Mass279.29
IUPAC Name(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine
SMILESCCC[C@H](C)N(CC)CCCC[C@@H]1C[C@@H](CC=C1C)C
InChIInChI=1S/C19H37N/c1-6-10-18(5)20(7-2)14-9-8-11-19-15-16(3)12-13-17(19)4/h13,16,18-19H,6-12,14-15H2,1-5H3/t16-,18+,19-/m1/s1
InChIKeyAQKKCHWAWKWTSH-NZSAHSFTSA-N
XLogP5.80
TPSA3.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity281

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine?
The IUPAC name of (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine (CID 68093722) is (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine.
What is the SMILES notation for (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine?
The canonical SMILES for (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine is CCC[C@H](C)N(CC)CCCC[C@@H]1C[C@@H](CC=C1C)C.
What is the InChIKey of (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine?
The InChIKey is AQKKCHWAWKWTSH-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H37N/c1-6-10-18(5)20(7-2)14-9-8-11-19-15-16(3)12-13-17(19)4/h13,16,18-19H,6-12,14-15H2,1-5H3/t16-,18+,19-/m1/s1.
What are the key properties of (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine?
(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine has a molecular weight of 279.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine is sourced from PubChem (CID 68093722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).