N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine

C15H22ClNO — CID 115855904

IUPACN-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1Cl)C1CCOCC1
InChIInChI=1S/C15H22ClNO/c1-3-17-15(12-7-9-18-10-8-12)13-6-4-5-11(2)14(13)16/h4-6,12,15,17H,3,7-10H2,1-2H3
InChIKeyAXZZHACOTCEIEL-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.73
Rot. Bonds4

About N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine

N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 115855904) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
PubChem CID115855904
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC NameN-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1Cl)C1CCOCC1
InChIInChI=1S/C15H22ClNO/c1-3-17-15(12-7-9-18-10-8-12)13-6-4-5-11(2)14(13)16/h4-6,12,15,17H,3,7-10H2,1-2H3
InChIKeyAXZZHACOTCEIEL-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 63563797
N-[(4-methyl-3-pyridinyl)-(oxan-4-yl)methyl]ethanamine
CID 66272084
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[cyclobutyl-(2,3-dichlorophenyl)methyl]ethanamine
CID 64986692
N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 63936493
N-[1-benzothiophen-7-yl(oxan-4-yl)methyl]ethanamine
CID 81153210
N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 64713292
N-[cyclobutyl-(2,3-dimethylphenyl)methyl]ethanamine
CID 64986462
[1-(2-chloro-3-methylphenyl)-2-(oxan-4-yl)ethyl]hydrazine
CID 105298897
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 115856059
N-[(2-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107137030

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine (CID 115855904) is N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine is CCNC(c1cccc(C)c1Cl)C1CCOCC1.
What is the InChIKey of N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is AXZZHACOTCEIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-3-17-15(12-7-9-18-10-8-12)13-6-4-5-11(2)14(13)16/h4-6,12,15,17H,3,7-10H2,1-2H3.
What are the key properties of N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine?
N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine has a molecular weight of 267.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 115855904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).