3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine

C14H27N — CID 21158878

IUPAC3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)C1=CC[C@@H](C)CC1
InChIInChI=1S/C14H27N/c1-11(2)15-10-9-13(4)14-7-5-12(3)6-8-14/h7,11-13,15H,5-6,8-10H2,1-4H3/t12-,13?/m1/s1
InChIKeyYFXCRKIVWQURNU-PZORYLMUSA-N
MW209.38 g/mol
LogP3.76
Rot. Bonds5

About 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine

3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine (PubChem CID 21158878) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
PubChem CID21158878
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)C1=CC[C@@H](C)CC1
InChIInChI=1S/C14H27N/c1-11(2)15-10-9-13(4)14-7-5-12(3)6-8-14/h7,11-13,15H,5-6,8-10H2,1-4H3/t12-,13?/m1/s1
InChIKeyYFXCRKIVWQURNU-PZORYLMUSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine (CID 21158878) is 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine is CC(C)NCCC(C)C1=CC[C@@H](C)CC1.
What is the InChIKey of 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine?
The InChIKey is YFXCRKIVWQURNU-PZORYLMUSA-N. The full InChI is InChI=1S/C14H27N/c1-11(2)15-10-9-13(4)14-7-5-12(3)6-8-14/h7,11-13,15H,5-6,8-10H2,1-4H3/t12-,13?/m1/s1.
What are the key properties of 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine?
3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine has a molecular weight of 209.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 21158878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).