(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride

C20H28ClNO2 — CID 171230016

IUPAC(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-3-5-11-18(21)17-12-13-19(20(14-17)22-4-2)23-15-16-9-7-6-8-10-16;/h6-10,12-14,18H,3-5,11,15,21H2,1-2H3;1H/t18-;/m0./s1
InChIKeyKGUBVNNFYXGSAY-FERBBOLQSA-N
MW349.90 g/mol
LogP5.28
Rot. Bonds9

About (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride (PubChem CID 171230016) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
PubChem CID171230016
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-3-5-11-18(21)17-12-13-19(20(14-17)22-4-2)23-15-16-9-7-6-8-10-16;/h6-10,12-14,18H,3-5,11,15,21H2,1-2H3;1H/t18-;/m0./s1
InChIKeyKGUBVNNFYXGSAY-FERBBOLQSA-N
XLogP5.28
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171212991
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171214526
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171212993
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride (CID 171230016) is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride is CCCC[C@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.Cl.
What is the InChIKey of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride?
The InChIKey is KGUBVNNFYXGSAY-FERBBOLQSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-3-5-11-18(21)17-12-13-19(20(14-17)22-4-2)23-15-16-9-7-6-8-10-16;/h6-10,12-14,18H,3-5,11,15,21H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride?
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride is sourced from PubChem (CID 171230016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).