N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine

C15H21Cl2N — CID 114846425

IUPACN-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
SMILESCN(c1cc(Cl)ccc1CCl)C1CCCCCC1
InChIInChI=1S/C15H21Cl2N/c1-18(14-6-4-2-3-5-7-14)15-10-13(17)9-8-12(15)11-16/h8-10,14H,2-7,11H2,1H3
InChIKeyDIPYKHWAFAXQEA-UHFFFAOYSA-N
MW286.25 g/mol
LogP5.24
Rot. Bonds3

About N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine

N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine (PubChem CID 114846425) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine.

Molecular Properties

Compound NameN-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
PubChem CID114846425
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC NameN-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
SMILESCN(c1cc(Cl)ccc1CCl)C1CCCCCC1
InChIInChI=1S/C15H21Cl2N/c1-18(14-6-4-2-3-5-7-14)15-10-13(17)9-8-12(15)11-16/h8-10,14H,2-7,11H2,1H3
InChIKeyDIPYKHWAFAXQEA-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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-(chloromethyl)-N-(4,4-dimethylcyclohexyl)-N-methylaniline
CID 114846780
N-[2-(2-aminobutyl)-5-chlorophenyl]-N-methylcycloheptanamine
CID 114860719
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline
CID 114846499
4-(chloromethyl)-N-cyclopentyl-N-methylpyridin-3-amine
CID 105067287
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
2-bromo-4-chloro-N-cyclohexyl-N-methylaniline;methanamine
CID 174746567
4-chloro-2-[cyclopentyl(methyl)amino]benzoic acid
CID 63081490
5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
5-chloro-2-(chloromethyl)-N,N-bis(cyclopropylmethyl)aniline
CID 114846715

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine?
The IUPAC name of N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine (CID 114846425) is N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine.
What is the SMILES notation for N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine?
The canonical SMILES for N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine is CN(c1cc(Cl)ccc1CCl)C1CCCCCC1.
What is the InChIKey of N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine?
The InChIKey is DIPYKHWAFAXQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N/c1-18(14-6-4-2-3-5-7-14)15-10-13(17)9-8-12(15)11-16/h8-10,14H,2-7,11H2,1H3.
What are the key properties of N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine?
N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine has a molecular weight of 286.25 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine is sourced from PubChem (CID 114846425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).