(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine

C20H26ClNO2 — CID 40726642

IUPAC(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO2/c1-4-15(3)22-13-17-8-11-19(20(12-17)23-5-2)24-14-16-6-9-18(21)10-7-16/h6-12,15,22H,4-5,13-14H2,1-3H3/t15-/m0/s1
InChIKeyKMPQKPSYQYNBIQ-HNNXBMFYSA-N
MW347.89 g/mol
LogP5.21
Rot. Bonds9

About (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine

(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 40726642) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
PubChem CID40726642
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO2/c1-4-15(3)22-13-17-8-11-19(20(12-17)23-5-2)24-14-16-6-9-18(21)10-7-16/h6-12,15,22H,4-5,13-14H2,1-3H3/t15-/m0/s1
InChIKeyKMPQKPSYQYNBIQ-HNNXBMFYSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726644
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17290191
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543
N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 27279630
(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726611
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17293993
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine (CID 40726642) is (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is KMPQKPSYQYNBIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-4-15(3)22-13-17-8-11-19(20(12-17)23-5-2)24-14-16-6-9-18(21)10-7-16/h6-12,15,22H,4-5,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 347.89 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 40726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).