(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine

C20H27NO2 — CID 171230019

IUPAC(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
SMILESCCOc1cc([C@@H](N)CC(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C20H27NO2/c1-4-22-20-13-17(18(21)12-15(2)3)10-11-19(20)23-14-16-8-6-5-7-9-16/h5-11,13,15,18H,4,12,14,21H2,1-3H3/t18-/m0/s1
InChIKeyCYJAFKMZYGXNKI-SFHVURJKSA-N
MW313.44 g/mol
LogP4.71
Rot. Bonds8

About (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine (PubChem CID 171230019) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
PubChem CID171230019
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
SMILESCCOc1cc([C@@H](N)CC(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C20H27NO2/c1-4-22-20-13-17(18(21)12-15(2)3)10-11-19(20)23-14-16-8-6-5-7-9-16/h5-11,13,15,18H,4,12,14,21H2,1-3H3/t18-/m0/s1
InChIKeyCYJAFKMZYGXNKI-SFHVURJKSA-N
XLogP4.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171234157
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine (CID 171230019) is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine is CCOc1cc([C@@H](N)CC(C)C)ccc1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is CYJAFKMZYGXNKI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-22-20-13-17(18(21)12-15(2)3)10-11-19(20)23-14-16-8-6-5-7-9-16/h5-11,13,15,18H,4,12,14,21H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 313.44 g/mol, XLogP of 4.71, 8 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)-3-methylbutan-1-amine is sourced from PubChem (CID 171230019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).