N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine

C19H24ClNO2 — CID 29226114

IUPACN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
SMILESCCCOc1c(Cl)cc(CNCCc2ccccc2)cc1OC
InChIInChI=1S/C19H24ClNO2/c1-3-11-23-19-17(20)12-16(13-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h4-8,12-13,21H,3,9-11,14H2,1-2H3
InChIKeyUABCTQFMOPPXJI-UHFFFAOYSA-N
MW333.86 g/mol
LogP4.47
Rot. Bonds9

About N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine (PubChem CID 29226114) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
PubChem CID29226114
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
SMILESCCCOc1c(Cl)cc(CNCCc2ccccc2)cc1OC
InChIInChI=1S/C19H24ClNO2/c1-3-11-23-19-17(20)12-16(13-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h4-8,12-13,21H,3,9-11,14H2,1-2H3
InChIKeyUABCTQFMOPPXJI-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.47
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-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 29226233
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine (CID 29226114) is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine is CCCOc1c(Cl)cc(CNCCc2ccccc2)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine?
The InChIKey is UABCTQFMOPPXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-3-11-23-19-17(20)12-16(13-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h4-8,12-13,21H,3,9-11,14H2,1-2H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine?
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine has a molecular weight of 333.86 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 29226114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).