(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid

C24H27NO4 — CID 162079846

IUPAC(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid
SMILESC[C@H](Cc1ccc2ccccc2c1)C(=O)COCc1ccc(CN)cc1.O=CO
InChIInChI=1S/C23H25NO2.CH2O2/c1-17(12-20-10-11-21-4-2-3-5-22(21)13-20)23(25)16-26-15-19-8-6-18(14-24)7-9-19;2-1-3/h2-11,13,17H,12,14-16,24H2,1H3;1H,(H,2,3)/t17-;/m1./s1
InChIKeyZCEPHLAABWKMRE-UNTBIKODSA-N
MW393.48 g/mol
LogP3.96
Rot. Bonds8

About (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid

(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid (PubChem CID 162079846) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid.

Molecular Properties

Compound Name(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid
PubChem CID162079846
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid
SMILESC[C@H](Cc1ccc2ccccc2c1)C(=O)COCc1ccc(CN)cc1.O=CO
InChIInChI=1S/C23H25NO2.CH2O2/c1-17(12-20-10-11-21-4-2-3-5-22(21)13-20)23(25)16-26-15-19-8-6-18(14-24)7-9-19;2-1-3/h2-11,13,17H,12,14-16,24H2,1H3;1H,(H,2,3)/t17-;/m1./s1
InChIKeyZCEPHLAABWKMRE-UNTBIKODSA-N
XLogP3.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-5-phenylpentan-2-one;formic acid
CID 157247100
3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
CID 166677264
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
N-methyl-2-(naphthalen-2-ylmethoxy)acetohydrazide
CID 116845423
propan-2-yl 3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 156677951
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol
CID 157171471
(2S)-N-[(1R)-1-amino-2-oxopropyl]-2-methyl-3-naphthalen-2-ylpropanamide
CID 71163130
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid?
The IUPAC name of (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid (CID 162079846) is (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid.
What is the SMILES notation for (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid?
The canonical SMILES for (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid is C[C@H](Cc1ccc2ccccc2c1)C(=O)COCc1ccc(CN)cc1.O=CO.
What is the InChIKey of (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid?
The InChIKey is ZCEPHLAABWKMRE-UNTBIKODSA-N. The full InChI is InChI=1S/C23H25NO2.CH2O2/c1-17(12-20-10-11-21-4-2-3-5-22(21)13-20)23(25)16-26-15-19-8-6-18(14-24)7-9-19;2-1-3/h2-11,13,17H,12,14-16,24H2,1H3;1H,(H,2,3)/t17-;/m1./s1.
What are the key properties of (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid?
(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid has a molecular weight of 393.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid is sourced from PubChem (CID 162079846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).