2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide

C17H27FN2O — CID 107472449

IUPAC2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide
SMILESCc1ccc(C(C)NC(=O)C(CN)CC(C)(C)C)cc1F
InChIInChI=1S/C17H27FN2O/c1-11-6-7-13(8-15(11)18)12(2)20-16(21)14(10-19)9-17(3,4)5/h6-8,12,14H,9-10,19H2,1-5H3,(H,20,21)
InChIKeyRBCHHGCSLHIGMR-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.32
Rot. Bonds5

About 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide

2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide (PubChem CID 107472449) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide
PubChem CID107472449
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide
SMILESCc1ccc(C(C)NC(=O)C(CN)CC(C)(C)C)cc1F
InChIInChI=1S/C17H27FN2O/c1-11-6-7-13(8-15(11)18)12(2)20-16(21)14(10-19)9-17(3,4)5/h6-8,12,14H,9-10,19H2,1-5H3,(H,20,21)
InChIKeyRBCHHGCSLHIGMR-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4,4-dimethylpentanamide
CID 107472487
3-amino-N-[1-(3-fluoro-4-methylphenyl)ethyl]-2-methoxypropanamide
CID 106113187
(2S)-3-amino-N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-phenylpropanamide
CID 124689942
(2R)-3-amino-N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-phenylpropanamide
CID 124695556
2-(aminomethyl)-4,4-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]pentanamide
CID 107472507
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032695
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97053597
(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119686370
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427810
2-(aminomethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]butanamide
CID 81354281
2-(aminomethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]butanamide
CID 81354622

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide?
The IUPAC name of 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide (CID 107472449) is 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide?
The canonical SMILES for 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide is Cc1ccc(C(C)NC(=O)C(CN)CC(C)(C)C)cc1F.
What is the InChIKey of 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide?
The InChIKey is RBCHHGCSLHIGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-11-6-7-13(8-15(11)18)12(2)20-16(21)14(10-19)9-17(3,4)5/h6-8,12,14H,9-10,19H2,1-5H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide?
2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide has a molecular weight of 294.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 107472449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).