4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde

C21H21N3O — CID 174714308

IUPAC4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde
SMILESNCc1cccc(-c2c(N)ccc(C=O)c2-c2cccc(CN)c2)c1
InChIInChI=1S/C21H21N3O/c22-11-14-3-1-5-16(9-14)20-18(13-25)7-8-19(24)21(20)17-6-2-4-15(10-17)12-23/h1-10,13H,11-12,22-24H2
InChIKeyUOFLPKUKZULYOR-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.33
Rot. Bonds5

About 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde

4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde (PubChem CID 174714308) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde
PubChem CID174714308
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde
SMILESNCc1cccc(-c2c(N)ccc(C=O)c2-c2cccc(CN)c2)c1
InChIInChI=1S/C21H21N3O/c22-11-14-3-1-5-16(9-14)20-18(13-25)7-8-19(24)21(20)17-6-2-4-15(10-17)12-23/h1-10,13H,11-12,22-24H2
InChIKeyUOFLPKUKZULYOR-UHFFFAOYSA-N
XLogP3.33
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2,3-bis(4-methylphenyl)benzaldehyde
CID 141187820
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
(2R)-2-amino-3-[3-(aminomethyl)phenyl]propanal
CID 169024938
[3-(2,3,5,6-tetramethylphenyl)phenyl]methanamine
CID 61034140
3-amino-2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)benzaldehyde
CID 88608681
2-[2-[3-(aminomethyl)phenyl]phenyl]aniline
CID 174455966
3-phenylbenzamide;(3-phenylphenyl)methanamine;dihydrochloride
CID 154810020
(3-pyridin-4-ylphenyl)methanamine;dihydrochloride
CID 23086760
(3-quinoxalin-6-ylphenyl)methanamine
CID 68623609
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
6-amino-5-[3-(aminomethyl)phenyl]pyridine-2-carboxylic acid
CID 82556225

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde?
The IUPAC name of 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde (CID 174714308) is 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde.
What is the SMILES notation for 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde?
The canonical SMILES for 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde is NCc1cccc(-c2c(N)ccc(C=O)c2-c2cccc(CN)c2)c1.
What is the InChIKey of 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde?
The InChIKey is UOFLPKUKZULYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-11-14-3-1-5-16(9-14)20-18(13-25)7-8-19(24)21(20)17-6-2-4-15(10-17)12-23/h1-10,13H,11-12,22-24H2.
What are the key properties of 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde?
4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde has a molecular weight of 331.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3-bis[3-(aminomethyl)phenyl]benzaldehyde is sourced from PubChem (CID 174714308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).