2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine

C12H18ClNO — CID 115214822

IUPAC2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine
SMILESCCc1ccc(OC)c(CNCCCl)c1
InChIInChI=1S/C12H18ClNO/c1-3-10-4-5-12(15-2)11(8-10)9-14-7-6-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyOFOLDWCZOLPMGP-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.59
Rot. Bonds6

About 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine

2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine (PubChem CID 115214822) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine
PubChem CID115214822
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine
SMILESCCc1ccc(OC)c(CNCCCl)c1
InChIInChI=1S/C12H18ClNO/c1-3-10-4-5-12(15-2)11(8-10)9-14-7-6-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyOFOLDWCZOLPMGP-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-ethyl-2-methoxyphenyl)methyl]methanediamine
CID 115225717
N-(2-chloroethyl)-5-ethyl-2-methoxyaniline
CID 115214591
N-ethyl-N'-[2-(5-ethyl-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115206001
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N-[(5-ethyl-2-methoxyphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204419
2-(bromomethyl)-4-ethyl-1-methoxybenzene
CID 116932379
1-(5-ethyl-2-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115229991
2-amino-3-[(5-ethyl-2-methoxyphenyl)methylamino]propanoic acid
CID 115240677
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
CID 115258035
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine (CID 115214822) is 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine is CCc1ccc(OC)c(CNCCCl)c1.
What is the InChIKey of 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine?
The InChIKey is OFOLDWCZOLPMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-10-4-5-12(15-2)11(8-10)9-14-7-6-13/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine?
2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine has a molecular weight of 227.73 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-ethyl-2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 115214822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).