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

C19H25NO2 — CID 171234157

IUPAC(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1cc([C@@H](N)CC(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C19H25NO2/c1-14(2)11-17(20)16-9-10-18(19(12-16)21-3)22-13-15-7-5-4-6-8-15/h4-10,12,14,17H,11,13,20H2,1-3H3/t17-/m0/s1
InChIKeyHDKMYRDXCAOGDP-KRWDZBQOSA-N
MW299.41 g/mol
LogP4.32
Rot. Bonds7

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

(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine (PubChem CID 171234157) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
PubChem CID171234157
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1cc([C@@H](N)CC(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C19H25NO2/c1-14(2)11-17(20)16-9-10-18(19(12-16)21-3)22-13-15-7-5-4-6-8-15/h4-10,12,14,17H,11,13,20H2,1-3H3/t17-/m0/s1
InChIKeyHDKMYRDXCAOGDP-KRWDZBQOSA-N
XLogP4.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171214526
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171234164
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171212981
(1R)-3-fluoro-1-(4-methoxy-3-phenylmethoxyphenyl)propan-1-amine
CID 171213002
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171212991
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine (CID 171234157) is (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine is COc1cc([C@@H](N)CC(C)C)ccc1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is HDKMYRDXCAOGDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25NO2/c1-14(2)11-17(20)16-9-10-18(19(12-16)21-3)22-13-15-7-5-4-6-8-15/h4-10,12,14,17H,11,13,20H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine?
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 171234157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).