4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline

C15H21Cl2N — CID 114846499

IUPAC4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline
SMILESCC1CCCC(N(C)c2ccc(Cl)cc2CCl)C1
InChIInChI=1S/C15H21Cl2N/c1-11-4-3-5-14(8-11)18(2)15-7-6-13(17)9-12(15)10-16/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyIPLJUCJNKXBNEC-UHFFFAOYSA-N
MW286.25 g/mol
LogP5.09
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline

4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline (PubChem CID 114846499) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline
PubChem CID114846499
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC Name4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline
SMILESCC1CCCC(N(C)c2ccc(Cl)cc2CCl)C1
InChIInChI=1S/C15H21Cl2N/c1-11-4-3-5-14(8-11)18(2)15-7-6-13(17)9-12(15)10-16/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyIPLJUCJNKXBNEC-UHFFFAOYSA-N
XLogP5.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.25
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-[methyl-(3-methylcyclohexyl)amino]phenyl]methanol
CID 114845376
4-chloro-N-methyl-2-(methylaminomethyl)-N-(3-methylcyclohexyl)aniline
CID 114849226
2-(chloromethyl)-4-fluoro-N-methyl-N-(3-methylcyclohexyl)aniline
CID 63539775
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520647
N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
CID 114846425
5-chloro-N-methyl-N-(3-methylcyclohexyl)-2-(propylaminomethyl)aniline
CID 114849223
[3-chloro-4-[methyl-(3-methylcyclohexyl)amino]phenyl]methanol
CID 81151401
2-(aminomethyl)-4-chloro-N-cyclopropyl-N-methylaniline
CID 62493641
[5-chloro-2-[cyclopropyl(methyl)amino]phenyl]methanol
CID 114845206
[2-[methyl-(3-methylcyclohexyl)amino]phenyl]methanol
CID 61446202
2-(bromomethyl)-N-methyl-N-(3-methylcyclohexyl)aniline
CID 107081482
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(3-methylcyclohexyl)aniline
CID 81147848

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline?
The IUPAC name of 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline (CID 114846499) is 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline?
The canonical SMILES for 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline is CC1CCCC(N(C)c2ccc(Cl)cc2CCl)C1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline?
The InChIKey is IPLJUCJNKXBNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N/c1-11-4-3-5-14(8-11)18(2)15-7-6-13(17)9-12(15)10-16/h6-7,9,11,14H,3-5,8,10H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline?
4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline has a molecular weight of 286.25 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline is sourced from PubChem (CID 114846499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).