4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline

C17H24ClN — CID 46193733

IUPAC4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
SMILESCC1=CC[C@H](C(C)CCNc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN/c1-13-3-5-15(6-4-13)14(2)11-12-19-17-9-7-16(18)8-10-17/h3,7-10,14-15,19H,4-6,11-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyVTBSZTAWDIKLHZ-LOACHALJSA-N
MW277.84 g/mol
LogP5.52
Rot. Bonds5

About 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline

4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline (PubChem CID 46193733) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
PubChem CID46193733
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC Name4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
SMILESCC1=CC[C@H](C(C)CCNc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN/c1-13-3-5-15(6-4-13)14(2)11-12-19-17-9-7-16(18)8-10-17/h3,7-10,14-15,19H,4-6,11-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyVTBSZTAWDIKLHZ-LOACHALJSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.84
LogP ≤ 55.52
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 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The IUPAC name of 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline (CID 46193733) is 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline.
What is the SMILES notation for 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The canonical SMILES for 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline is CC1=CC[C@H](C(C)CCNc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The InChIKey is VTBSZTAWDIKLHZ-LOACHALJSA-N. The full InChI is InChI=1S/C17H24ClN/c1-13-3-5-15(6-4-13)14(2)11-12-19-17-9-7-16(18)8-10-17/h3,7-10,14-15,19H,4-6,11-12H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline has a molecular weight of 277.84 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline is sourced from PubChem (CID 46193733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).