(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone

C19H22N2O — CID 39403757

IUPAC(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(N3CCCC3)c(N)c2)cc1C
InChIInChI=1S/C19H22N2O/c1-13-5-6-15(11-14(13)2)19(22)16-7-8-18(17(20)12-16)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,20H2,1-2H3
InChIKeyFICXTQLFMPWZDU-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.72
Rot. Bonds3

About (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone

(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone (PubChem CID 39403757) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
PubChem CID39403757
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(N3CCCC3)c(N)c2)cc1C
InChIInChI=1S/C19H22N2O/c1-13-5-6-15(11-14(13)2)19(22)16-7-8-18(17(20)12-16)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,20H2,1-2H3
InChIKeyFICXTQLFMPWZDU-UHFFFAOYSA-N
XLogP3.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-cyclopropyl-4-pyrrolidin-1-ylbenzamide
CID 100632231
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
4-methyl-3-pyrrolidin-1-ylbenzamide
CID 68604380
5-amino-2-methyl-4-piperidin-1-ylbenzamide
CID 146170473
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
CID 165012746
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
5-(3,4-dimethylbenzoyl)-1-methyl-3H-indol-2-one
CID 43161351
3-amino-4-(4,4-dimethylazepan-1-yl)benzamide
CID 65283334
3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
CID 82993380

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone (CID 39403757) is (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)c2ccc(N3CCCC3)c(N)c2)cc1C.
What is the InChIKey of (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone?
The InChIKey is FICXTQLFMPWZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-5-6-15(11-14(13)2)19(22)16-7-8-18(17(20)12-16)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,20H2,1-2H3.
What are the key properties of (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone?
(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone has a molecular weight of 294.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 39403757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).