3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline

C16H22ClN — CID 103275965

IUPAC3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline
SMILESCC1=CC(C)CC(CNc2cccc(Cl)c2C)C1
InChIInChI=1S/C16H22ClN/c1-11-7-12(2)9-14(8-11)10-18-16-6-4-5-15(17)13(16)3/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyPVMWMTDSCLCZDB-UHFFFAOYSA-N
MW263.81 g/mol
LogP5.05
Rot. Bonds3

About 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline

3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline (PubChem CID 103275965) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline
PubChem CID103275965
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline
SMILESCC1=CC(C)CC(CNc2cccc(Cl)c2C)C1
InChIInChI=1S/C16H22ClN/c1-11-7-12(2)9-14(8-11)10-18-16-6-4-5-15(17)13(16)3/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyPVMWMTDSCLCZDB-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.81
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline
CID 103275978
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2-methoxyethyl)aniline
CID 103277161
5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
CID 103276003
4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276167
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-6-fluoropyridin-2-amine
CID 103277143
3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline
CID 129451795
2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 103276592
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 103275963
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-pyrrol-1-ylaniline
CID 103276432
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline
CID 103276362
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 103276314

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline (CID 103275965) is 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline is CC1=CC(C)CC(CNc2cccc(Cl)c2C)C1.
What is the InChIKey of 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline?
The InChIKey is PVMWMTDSCLCZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN/c1-11-7-12(2)9-14(8-11)10-18-16-6-4-5-15(17)13(16)3/h4-7,11,14,18H,8-10H2,1-3H3.
What are the key properties of 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline?
3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline has a molecular weight of 263.81 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline is sourced from PubChem (CID 103275965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).