4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine

C29H41N7O2 — CID 160698628

IUPAC4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
SMILESCN.NCc1ccc(CN)cc1.NCc1ccc(N)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccccc1
InChIInChI=1S/C8H12N2.C7H10N2.C7H7NO2.C6H7N.CH5N/c9-5-7-1-2-8(6-10)4-3-7;8-5-6-1-3-7(9)4-2-6;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;1-2/h1-4H,5-6,9-10H2;1-4H,5,8-9H2;1-4H,8H2,(H,9,10);1-5H,7H2;2H2,1H3
InChIKeyRQHYZJVQOWMKGA-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.14
Rot. Bonds4

About 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine

4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine (PubChem CID 160698628) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine.

Molecular Properties

Compound Name4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
PubChem CID160698628
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
SMILESCN.NCc1ccc(CN)cc1.NCc1ccc(N)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccccc1
InChIInChI=1S/C8H12N2.C7H10N2.C7H7NO2.C6H7N.CH5N/c9-5-7-1-2-8(6-10)4-3-7;8-5-6-1-3-7(9)4-2-6;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;1-2/h1-4H,5-6,9-10H2;1-4H,5,8-9H2;1-4H,8H2,(H,9,10);1-5H,7H2;2H2,1H3
InChIKeyRQHYZJVQOWMKGA-UHFFFAOYSA-N
XLogP3.14
TPSA219.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 53.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-aminobenzoic acid;hydrofluoride
CID 159690577
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
bis(4-aminobenzoic acid);ethene
CID 158776608
benzoic acid;methanamine
CID 158244769
benzoic acid;4-methylaniline
CID 86190446
1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione
CID 150157788
4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
CID 174935970
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine?
The IUPAC name of 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine (CID 160698628) is 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine.
What is the SMILES notation for 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine?
The canonical SMILES for 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine is CN.NCc1ccc(CN)cc1.NCc1ccc(N)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccccc1.
What is the InChIKey of 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine?
The InChIKey is RQHYZJVQOWMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C7H10N2.C7H7NO2.C6H7N.CH5N/c9-5-7-1-2-8(6-10)4-3-7;8-5-6-1-3-7(9)4-2-6;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;1-2/h1-4H,5-6,9-10H2;1-4H,5,8-9H2;1-4H,8H2,(H,9,10);1-5H,7H2;2H2,1H3.
What are the key properties of 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine?
4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine has a molecular weight of 519.69 g/mol, XLogP of 3.14, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine is sourced from PubChem (CID 160698628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).