N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine

C15H22ClN — CID 114757611

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
SMILESCc1ccc(CNCC2(CCCl)CC2)cc1C
InChIInChI=1S/C15H22ClN/c1-12-3-4-14(9-13(12)2)10-17-11-15(5-6-15)7-8-16/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyVBAAQTFPYIDQOC-UHFFFAOYSA-N
MW251.80 g/mol
LogP3.80
Rot. Bonds6

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine (PubChem CID 114757611) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
PubChem CID114757611
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
SMILESCc1ccc(CNCC2(CCCl)CC2)cc1C
InChIInChI=1S/C15H22ClN/c1-12-3-4-14(9-13(12)2)10-17-11-15(5-6-15)7-8-16/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyVBAAQTFPYIDQOC-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
CID 115455557
2-[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 99839662
1-(3-fluoro-4-methylphenyl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 114099677
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 102879073
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 113313423
[1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243618
[1-[[(4-ethoxy-3-methylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 115243464
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 106817015
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115245892
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 114757629
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
CID 114757613

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine (CID 114757611) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine is Cc1ccc(CNCC2(CCCl)CC2)cc1C.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine?
The InChIKey is VBAAQTFPYIDQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-12-3-4-14(9-13(12)2)10-17-11-15(5-6-15)7-8-16/h3-4,9,17H,5-8,10-11H2,1-2H3.
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine has a molecular weight of 251.80 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine is sourced from PubChem (CID 114757611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).