N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine

C15H22ClN — CID 102861334

IUPACN-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine
SMILESCc1ccc(CN(CCCl)C2CCC2)cc1C
InChIInChI=1S/C15H22ClN/c1-12-6-7-14(10-13(12)2)11-17(9-8-16)15-4-3-5-15/h6-7,10,15H,3-5,8-9,11H2,1-2H3
InChIKeyACBQYZXRTZCEQI-UHFFFAOYSA-N
MW251.80 g/mol
LogP3.90
Rot. Bonds5

About N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine

N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine (PubChem CID 102861334) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine
PubChem CID102861334
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC NameN-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine
SMILESCc1ccc(CN(CCCl)C2CCC2)cc1C
InChIInChI=1S/C15H22ClN/c1-12-6-7-14(10-13(12)2)11-17(9-8-16)15-4-3-5-15/h6-7,10,15H,3-5,8-9,11H2,1-2H3
InChIKeyACBQYZXRTZCEQI-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 53.90
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-Chloroethyl)-N-ethyl-2-methylbenzylamine hydrochloride
CID 16757788
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2-Benzazocine, 1,2,3,4,5,6-hexahydro-2-(2-chloroethyl)-, hydrochloride
CID 3063259
2-chloro-N-ethyl-N-[(3-methylphenyl)methyl]ethanamine;hydrochloride
CID 90668705
Benzylamine, N,N-bis(2-chloroethyl)-2,4,6-trimethyl-
CID 35313
N,N-Bis(2-chloroethyl)-o-methylbenzylamine
CID 35314
1,3-Xylyl-di-(2-chloroethyl)amine
CID 35326
Benzylamine, N,N-bis(2-chloroethyl)-2,4,5-trimethyl-
CID 35328
Xylamine
CID 5706
2-chloro-N-ethyl-N-[(4-methylphenyl)methyl]ethanamine;hydrochloride
CID 90668706
1-Naphthalenemethylamine, N-(2-chloroethyl)-N-ethyl-
CID 14609
Benzylamine, 2-tert-butyl-N-(2-chloroethyl)-4,6-dimethyl-N-ethyl-, hydrochloride
CID 48343

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine (CID 102861334) is N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine is Cc1ccc(CN(CCCl)C2CCC2)cc1C.
What is the InChIKey of N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine?
The InChIKey is ACBQYZXRTZCEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-12-6-7-14(10-13(12)2)11-17(9-8-16)15-4-3-5-15/h6-7,10,15H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine?
N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine has a molecular weight of 251.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine is sourced from PubChem (CID 102861334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).