(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine

C20H26ClNO2 — CID 29226441

IUPAC(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
SMILESCCCOc1c(Cl)cc(CN[C@@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C20H26ClNO2/c1-4-11-24-20-18(21)12-16(13-19(20)23-5-2)14-22-15(3)17-9-7-6-8-10-17/h6-10,12-13,15,22H,4-5,11,14H2,1-3H3/t15-/m0/s1
InChIKeyKVWRLWOJUKSQJA-HNNXBMFYSA-N
MW347.89 g/mol
LogP5.38
Rot. Bonds9

About (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine

(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine (PubChem CID 29226441) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
PubChem CID29226441
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
SMILESCCCOc1c(Cl)cc(CN[C@@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C20H26ClNO2/c1-4-11-24-20-18(21)12-16(13-19(20)23-5-2)14-22-15(3)17-9-7-6-8-10-17/h6-10,12-13,15,22H,4-5,11,14H2,1-3H3/t15-/m0/s1
InChIKeyKVWRLWOJUKSQJA-HNNXBMFYSA-N
XLogP5.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
CID 20988297
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylaniline
CID 126120424
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 51995684
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155917
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine (CID 29226441) is (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine is CCCOc1c(Cl)cc(CN[C@@H](C)c2ccccc2)cc1OCC.
What is the InChIKey of (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
The InChIKey is KVWRLWOJUKSQJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-4-11-24-20-18(21)12-16(13-19(20)23-5-2)14-22-15(3)17-9-7-6-8-10-17/h6-10,12-13,15,22H,4-5,11,14H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine?
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine has a molecular weight of 347.89 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 29226441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).