4-(anilinomethyl)heptan-3-one

C14H21NO — CID 101071391

IUPAC4-(anilinomethyl)heptan-3-one
SMILESCCCC(CNc1ccccc1)C(=O)CC
InChIInChI=1S/C14H21NO/c1-3-8-12(14(16)4-2)11-15-13-9-6-5-7-10-13/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3
InChIKeyGBRKXSWNGAVPBN-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.49
Rot. Bonds7

About 4-(anilinomethyl)heptan-3-one

4-(anilinomethyl)heptan-3-one (PubChem CID 101071391) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(anilinomethyl)heptan-3-one.

Molecular Properties

Compound Name4-(anilinomethyl)heptan-3-one
PubChem CID101071391
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-(anilinomethyl)heptan-3-one
SMILESCCCC(CNc1ccccc1)C(=O)CC
InChIInChI=1S/C14H21NO/c1-3-8-12(14(16)4-2)11-15-13-9-6-5-7-10-13/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3
InChIKeyGBRKXSWNGAVPBN-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(anilinomethyl)heptan-3-one 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

2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 65224223
2-(anilinomethyl)heptanedioic acid
CID 69471312
1-anilinoheptan-2-ol
CID 114998464
methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate
CID 161358778
(2S)-2-anilinopentanoic acid
CID 22847649
2-[(quinolin-2-ylamino)methyl]pentanoic acid
CID 65224429
benzene;pentakis(4-ethylheptadecan-3-one)
CID 173426558
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
2-methyl-N-phenylpentanamide
CID 4627801
N-ethylaniline;propanedioic acid
CID 67742199
4-(2-methylpentylamino)benzamide
CID 43201058
2-bromo-N-phenylpentanamide
CID 56980184

Frequently Asked Questions

What is the IUPAC name of 4-(anilinomethyl)heptan-3-one?
The IUPAC name of 4-(anilinomethyl)heptan-3-one (CID 101071391) is 4-(anilinomethyl)heptan-3-one.
What is the SMILES notation for 4-(anilinomethyl)heptan-3-one?
The canonical SMILES for 4-(anilinomethyl)heptan-3-one is CCCC(CNc1ccccc1)C(=O)CC.
What is the InChIKey of 4-(anilinomethyl)heptan-3-one?
The InChIKey is GBRKXSWNGAVPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-8-12(14(16)4-2)11-15-13-9-6-5-7-10-13/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3.
What are the key properties of 4-(anilinomethyl)heptan-3-one?
4-(anilinomethyl)heptan-3-one has a molecular weight of 219.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anilinomethyl)heptan-3-one is sourced from PubChem (CID 101071391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).