3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide

C18H20ClFN2O — CID 71730908

IUPAC3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)NCc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H20ClFN2O/c1-18(2,21)10-17(23)22-11-12-3-5-13(6-4-12)14-7-8-16(20)15(19)9-14/h3-9H,10-11,21H2,1-2H3,(H,22,23)
InChIKeyKJZUBJWGOUOQNC-UHFFFAOYSA-N
MW334.82 g/mol
LogP3.89
Rot. Bonds5

About 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide

3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide (PubChem CID 71730908) has the molecular formula C18H20ClFN2O and a molecular weight of 334.82 g/mol. Its IUPAC name is 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide
PubChem CID71730908
Molecular FormulaC18H20ClFN2O
Molecular Weight334.82 g/mol
Exact Mass334.12
IUPAC Name3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)NCc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H20ClFN2O/c1-18(2,21)10-17(23)22-11-12-3-5-13(6-4-12)14-7-8-16(20)15(19)9-14/h3-9H,10-11,21H2,1-2H3,(H,22,23)
InChIKeyKJZUBJWGOUOQNC-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4881897
2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11983241
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983441
(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899009
N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 890251
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
N-[[2-(3-chlorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 46890960
2-(3-chlorophenyl)-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 46891076
2-(4-tert-butylphenyl)-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 53319717
2-(4-tert-butylphenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 53326846
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 56835036

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide (CID 71730908) is 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide is CC(C)(N)CC(=O)NCc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide?
The InChIKey is KJZUBJWGOUOQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O/c1-18(2,21)10-17(23)22-11-12-3-5-13(6-4-12)14-7-8-16(20)15(19)9-14/h3-9H,10-11,21H2,1-2H3,(H,22,23).
What are the key properties of 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide?
3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide has a molecular weight of 334.82 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 71730908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).