N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine

C14H18BrCl2N — CID 107310031

IUPACN-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
SMILESClc1cccc(CN(CCBr)C2CCCC2)c1Cl
InChIInChI=1S/C14H18BrCl2N/c15-8-9-18(12-5-1-2-6-12)10-11-4-3-7-13(16)14(11)17/h3-4,7,12H,1-2,5-6,8-10H2
InChIKeyXHIJEOXMSBFLHZ-UHFFFAOYSA-N
MW351.12 g/mol
LogP5.13
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine

N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine (PubChem CID 107310031) has the molecular formula C14H18BrCl2N and a molecular weight of 351.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
PubChem CID107310031
Molecular FormulaC14H18BrCl2N
Molecular Weight351.12 g/mol
Exact Mass349.00
IUPAC NameN-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
SMILESClc1cccc(CN(CCBr)C2CCCC2)c1Cl
InChIInChI=1S/C14H18BrCl2N/c15-8-9-18(12-5-1-2-6-12)10-11-4-3-7-13(16)14(11)17/h3-4,7,12H,1-2,5-6,8-10H2
InChIKeyXHIJEOXMSBFLHZ-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.12
LogP ≤ 55.13
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

N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
N-(2-bromoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]cyclopentanamine
CID 80673133
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-[(2,3-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 58624352
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
CID 102860832
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-2,6-dichloro-N-cyclopentylbenzamide
CID 80658796
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107310022

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine (CID 107310031) is N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine is Clc1cccc(CN(CCBr)C2CCCC2)c1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine?
The InChIKey is XHIJEOXMSBFLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2N/c15-8-9-18(12-5-1-2-6-12)10-11-4-3-7-13(16)14(11)17/h3-4,7,12H,1-2,5-6,8-10H2.
What are the key properties of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine?
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine has a molecular weight of 351.12 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine is sourced from PubChem (CID 107310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).