N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine

C14H19BrClN — CID 106869935

IUPACN-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
SMILESCc1ccc(CN(CCBr)C2CCC2)c(Cl)c1
InChIInChI=1S/C14H19BrClN/c1-11-5-6-12(14(16)9-11)10-17(8-7-15)13-3-2-4-13/h5-6,9,13H,2-4,7-8,10H2,1H3
InChIKeyNTGHSMFNXCZHPP-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.40
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine

N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine (PubChem CID 106869935) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
PubChem CID106869935
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC NameN-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
SMILESCc1ccc(CN(CCBr)C2CCC2)c(Cl)c1
InChIInChI=1S/C14H19BrClN/c1-11-5-6-12(14(16)9-11)10-17(8-7-15)13-3-2-4-13/h5-6,9,13H,2-4,7-8,10H2,1H3
InChIKeyNTGHSMFNXCZHPP-UHFFFAOYSA-N
XLogP4.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.40
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

3-[(2-chloro-4-methylphenyl)methyl-cyclobutylamino]propan-1-ol
CID 106869320
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
N-[(4-bromo-2-chlorophenyl)methyl]-N-(3-bromopropyl)cyclobutanamine
CID 102860014
N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
CID 107310031
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764
2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline
CID 106864211
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106865751
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106865765
N-(2-chloroethyl)-N-[(2,5-dimethylphenyl)methyl]cyclopropanamine
CID 63388091

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine (CID 106869935) is N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine is Cc1ccc(CN(CCBr)C2CCC2)c(Cl)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine?
The InChIKey is NTGHSMFNXCZHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c1-11-5-6-12(14(16)9-11)10-17(8-7-15)13-3-2-4-13/h5-6,9,13H,2-4,7-8,10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine?
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine has a molecular weight of 316.67 g/mol, XLogP of 4.40, 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-chloro-4-methylphenyl)methyl]cyclobutanamine is sourced from PubChem (CID 106869935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).