2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine

C15H24ClN — CID 106117175

IUPAC2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1cccc(C)c1
InChIInChI=1S/C15H24ClN/c1-3-5-14(8-9-16)11-17-12-15-7-4-6-13(2)10-15/h4,6-7,10,14,17H,3,5,8-9,11-12H2,1-2H3
InChIKeyXGDYOBIAUIPACO-UHFFFAOYSA-N
MW253.82 g/mol
LogP4.13
Rot. Bonds8

About 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine

2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine (PubChem CID 106117175) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine
PubChem CID106117175
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1cccc(C)c1
InChIInChI=1S/C15H24ClN/c1-3-5-14(8-9-16)11-17-12-15-7-4-6-13(2)10-15/h4,6-7,10,14,17H,3,5,8-9,11-12H2,1-2H3
InChIKeyXGDYOBIAUIPACO-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.13
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

2-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106117164
2-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 43110036
2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine
CID 106117128
2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine
CID 114145599
1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine
CID 107233003
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
2-(2-chloroethyl)-N-[(5-ethylthiophen-2-yl)methyl]pentan-1-amine
CID 106117199
3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol
CID 103787400
3-[[(4-methylphenyl)methylamino]methyl]hexan-1-ol
CID 103707783
3-ethyl-2-N,2-N-dimethyl-1-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 43106207
1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
(1R)-2-[(3-methylphenyl)methylamino]-1-phenylethanol
CID 51681134

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine?
The IUPAC name of 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine (CID 106117175) is 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine is CCCC(CCCl)CNCc1cccc(C)c1.
What is the InChIKey of 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine?
The InChIKey is XGDYOBIAUIPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN/c1-3-5-14(8-9-16)11-17-12-15-7-4-6-13(2)10-15/h4,6-7,10,14,17H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine?
2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine has a molecular weight of 253.82 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 106117175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).