1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone

C14H16N2O — CID 143682069

IUPAC1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]cc1NCc1cccc(C)c1
InChIInChI=1S/C14H16N2O/c1-10-4-3-5-12(6-10)7-16-14-9-15-8-13(14)11(2)17/h3-6,8-9,15-16H,7H2,1-2H3
InChIKeyPHAGZNNVWPYUTN-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone

1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone (PubChem CID 143682069) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone
PubChem CID143682069
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]cc1NCc1cccc(C)c1
InChIInChI=1S/C14H16N2O/c1-10-4-3-5-12(6-10)7-16-14-9-15-8-13(14)11(2)17/h3-6,8-9,15-16H,7H2,1-2H3
InChIKeyPHAGZNNVWPYUTN-UHFFFAOYSA-N
XLogP3.14
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
N-[(3-methylphenyl)methyl]naphthalen-1-amine
CID 23820233
N-[(3-methylphenyl)methyl]-2-(1H-pyrrol-3-yl)acetamide
CID 110769107
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
5-bromo-6-[(3-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43230523
N-(3-acetylphenyl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327646
2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865901
1-[2-[(3-bromophenyl)methylamino]phenyl]ethanone
CID 102579783
N-[(3-methylphenyl)methyl]-2-propan-2-yloxyaniline
CID 43739167
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943
N,N-diethyl-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone (CID 143682069) is 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]cc1NCc1cccc(C)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone?
The InChIKey is PHAGZNNVWPYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-4-3-5-12(6-10)7-16-14-9-15-8-13(14)11(2)17/h3-6,8-9,15-16H,7H2,1-2H3.
What are the key properties of 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone?
1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone has a molecular weight of 228.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methylamino]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 143682069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).