[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone

C21H21N3O — CID 174393841

IUPAC[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone
SMILESCN(C)c1cc(C(=O)c2ccccc2)ccc1Nc1ccccc1N
InChIInChI=1S/C21H21N3O/c1-24(2)20-14-16(21(25)15-8-4-3-5-9-15)12-13-19(20)23-18-11-7-6-10-17(18)22/h3-14,23H,22H2,1-2H3
InChIKeySMCMXYYWKHVUOJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.31
Rot. Bonds5

About [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone

[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone (PubChem CID 174393841) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone
PubChem CID174393841
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone
SMILESCN(C)c1cc(C(=O)c2ccccc2)ccc1Nc1ccccc1N
InChIInChI=1S/C21H21N3O/c1-24(2)20-14-16(21(25)15-8-4-3-5-9-15)12-13-19(20)23-18-11-7-6-10-17(18)22/h3-14,23H,22H2,1-2H3
InChIKeySMCMXYYWKHVUOJ-UHFFFAOYSA-N
XLogP4.31
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(dimethylamino)anilino]benzoic acid
CID 106760641
[2-(2-aminoanilino)phenyl]-phenylmethanone
CID 134442621
[3-(dimethylamino)-4-methylphenyl]-phenylmethanone;ethane
CID 91033901
[3-chloro-4-(2-chloroanilino)phenyl]-phenylmethanone
CID 14243390
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
1-[4-(2-aminoanilino)phenyl]ethanone
CID 82287828
[4-(2-aminoanilino)phenyl]-(2-methylphenyl)methanone
CID 11324104
4-benzoyl-N,N-dimethylbenzamide
CID 12779824
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
methyl 4-(2-aminoanilino)benzoate
CID 68667054
(4-anilino-3-chlorophenyl)-phenylmethanone
CID 14243389
4-amino-3-(2-bromoanilino)-N,N-dimethylbenzamide
CID 63360647

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone?
The IUPAC name of [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone (CID 174393841) is [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone?
The canonical SMILES for [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone is CN(C)c1cc(C(=O)c2ccccc2)ccc1Nc1ccccc1N.
What is the InChIKey of [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone?
The InChIKey is SMCMXYYWKHVUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-24(2)20-14-16(21(25)15-8-4-3-5-9-15)12-13-19(20)23-18-11-7-6-10-17(18)22/h3-14,23H,22H2,1-2H3.
What are the key properties of [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone?
[4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone has a molecular weight of 331.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoanilino)-3-(dimethylamino)phenyl]-phenylmethanone is sourced from PubChem (CID 174393841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).