(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid

C21H27NO4 — CID 157247100

IUPAC(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid
SMILESC[C@@H](CCc1ccccc1)C(=O)COCc1ccc(CN)cc1.O=CO
InChIInChI=1S/C20H25NO2.CH2O2/c1-16(7-8-17-5-3-2-4-6-17)20(22)15-23-14-19-11-9-18(13-21)10-12-19;2-1-3/h2-6,9-12,16H,7-8,13-15,21H2,1H3;1H,(H,2,3)/t16-;/m0./s1
InChIKeyAVXHDMUZPFCVKU-NTISSMGPSA-N
MW357.45 g/mol
LogP3.20
Rot. Bonds9

About (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid

(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid (PubChem CID 157247100) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid.

Molecular Properties

Compound Name(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid
PubChem CID157247100
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid
SMILESC[C@@H](CCc1ccccc1)C(=O)COCc1ccc(CN)cc1.O=CO
InChIInChI=1S/C20H25NO2.CH2O2/c1-16(7-8-17-5-3-2-4-6-17)20(22)15-23-14-19-11-9-18(13-21)10-12-19;2-1-3/h2-6,9-12,16H,7-8,13-15,21H2,1H3;1H,(H,2,3)/t16-;/m0./s1
InChIKeyAVXHDMUZPFCVKU-NTISSMGPSA-N
XLogP3.20
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid
CID 162079846
(2S)-2-amino-N-[(3S)-2-oxo-5-phenyl-1-phenylmethoxypentan-3-yl]-4-phenylbutanamide;hydrochloride
CID 23551238
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
bis[(3S)-3-methyl-2-oxo-5-phenylpentoxy]-oxophosphanium
CID 175036612
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
4-[4-(aminomethyl)phenyl]-2-methylbutanamide
CID 175316753
(2R)-2-[[4-(aminomethyl)phenyl]methylamino]-N-methoxy-4-phenylbutanamide
CID 88984760
3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
2-methyl-4-phenylbutanoic acid
CID 66896591
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
2-methyl-1,4-diphenylbutan-1-one
CID 11413736

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid?
The IUPAC name of (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid (CID 157247100) is (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid.
What is the SMILES notation for (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid?
The canonical SMILES for (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid is C[C@@H](CCc1ccccc1)C(=O)COCc1ccc(CN)cc1.O=CO.
What is the InChIKey of (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid?
The InChIKey is AVXHDMUZPFCVKU-NTISSMGPSA-N. The full InChI is InChI=1S/C20H25NO2.CH2O2/c1-16(7-8-17-5-3-2-4-6-17)20(22)15-23-14-19-11-9-18(13-21)10-12-19;2-1-3/h2-6,9-12,16H,7-8,13-15,21H2,1H3;1H,(H,2,3)/t16-;/m0./s1.
What are the key properties of (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid?
(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid has a molecular weight of 357.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid is sourced from PubChem (CID 157247100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).