N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine

C17H20ClNO2 — CID 2200147

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
SMILESCOc1cc(Cl)c(CNCCc2ccccc2)cc1OC
InChIInChI=1S/C17H20ClNO2/c1-20-16-10-14(15(18)11-17(16)21-2)12-19-9-8-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyBIMPRWJQIRGKFN-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.69
Rot. Bonds7

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine (PubChem CID 2200147) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
PubChem CID2200147
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
SMILESCOc1cc(Cl)c(CNCCc2ccccc2)cc1OC
InChIInChI=1S/C17H20ClNO2/c1-20-16-10-14(15(18)11-17(16)21-2)12-19-9-8-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyBIMPRWJQIRGKFN-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
2-[2-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537265
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66530786
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530984
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 54855533
2-(4-chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 46856354

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine (CID 2200147) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine is COc1cc(Cl)c(CNCCc2ccccc2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine?
The InChIKey is BIMPRWJQIRGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-20-16-10-14(15(18)11-17(16)21-2)12-19-9-8-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine?
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine has a molecular weight of 305.81 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 2200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).