N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine

C13H17BrClN — CID 102860888

IUPACN-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
SMILESClc1ccccc1CN(CCBr)C1CCC1
InChIInChI=1S/C13H17BrClN/c14-8-9-16(12-5-3-6-12)10-11-4-1-2-7-13(11)15/h1-2,4,7,12H,3,5-6,8-10H2
InChIKeyZSRUMOAKYCSHGU-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.09
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine

N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine (PubChem CID 102860888) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
PubChem CID102860888
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC NameN-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
SMILESClc1ccccc1CN(CCBr)C1CCC1
InChIInChI=1S/C13H17BrClN/c14-8-9-16(12-5-3-6-12)10-11-4-1-2-7-13(11)15/h1-2,4,7,12H,3,5-6,8-10H2
InChIKeyZSRUMOAKYCSHGU-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.09
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

N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
CID 107310031
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-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
N-(2-bromoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]cyclopentanamine
CID 80673133
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
N-(2-bromoethyl)-N-[(2-methoxyphenyl)methyl]cyclopropanamine
CID 80666884
N-(2-bromoethyl)-N-(quinolin-4-ylmethyl)cyclobutanamine
CID 102860813
N-[(4-bromo-2-chlorophenyl)methyl]-N-(3-bromopropyl)cyclobutanamine
CID 102860014
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-(3-bromopropyl)-N-(naphthalen-1-ylmethyl)cyclobutanamine
CID 102860169

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine (CID 102860888) is N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine is Clc1ccccc1CN(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine?
The InChIKey is ZSRUMOAKYCSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c14-8-9-16(12-5-3-6-12)10-11-4-1-2-7-13(11)15/h1-2,4,7,12H,3,5-6,8-10H2.
What are the key properties of N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine?
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine has a molecular weight of 302.64 g/mol, XLogP of 4.09, 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-chlorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 102860888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).