3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol

C16H22N4O2 — CID 91481127

IUPAC3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol
SMILESNc1ccc(NCc2cc(N)ccc2NCCC(O)O)cc1
InChIInChI=1S/C16H22N4O2/c17-12-1-4-14(5-2-12)20-10-11-9-13(18)3-6-15(11)19-8-7-16(21)22/h1-6,9,16,19-22H,7-8,10,17-18H2
InChIKeyCAIFPQJVLCYGTB-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.58
Rot. Bonds7

About 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol

3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol (PubChem CID 91481127) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol.

Molecular Properties

Compound Name3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol
PubChem CID91481127
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol
SMILESNc1ccc(NCc2cc(N)ccc2NCCC(O)O)cc1
InChIInChI=1S/C16H22N4O2/c17-12-1-4-14(5-2-12)20-10-11-9-13(18)3-6-15(11)19-8-7-16(21)22/h1-6,9,16,19-22H,7-8,10,17-18H2
InChIKeyCAIFPQJVLCYGTB-UHFFFAOYSA-N
XLogP1.58
TPSA116.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-2-(hydroxymethyl)anilino]ethanol
CID 163969372
1-[4-[(2,5-diaminophenyl)methylamino]-N-(1-hydroxyethyl)anilino]ethanol
CID 22662312
2-(4-amino-2-ethylanilino)ethanol
CID 54391550
4-(4-amino-2-fluoroanilino)butan-2-ol
CID 64928841
4-amino-2-[(3,4-dimethylanilino)methyl]phenol
CID 18533660
4-[(5-amino-2-hydroxyphenyl)methylamino]benzamide
CID 60874735
4-amino-2-[[4-amino-2-(2-hydroxyethyl)anilino]methyl]phenol
CID 23437250
5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride
CID 23437151
4-amino-2-(3-methylbutylamino)phenol
CID 130450908
1-N,5-N-bis(4-aminophenyl)-3-N,3-N-dimethylpentane-1,3,5-triamine
CID 58794813
4-(4-amino-2-iodoanilino)-1-methoxybutan-2-ol
CID 106243071
5-amino-2-(3-methylbutylamino)benzamide
CID 61306874

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol?
The IUPAC name of 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol (CID 91481127) is 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol.
What is the SMILES notation for 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol?
The canonical SMILES for 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol is Nc1ccc(NCc2cc(N)ccc2NCCC(O)O)cc1.
What is the InChIKey of 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol?
The InChIKey is CAIFPQJVLCYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-12-1-4-14(5-2-12)20-10-11-9-13(18)3-6-15(11)19-8-7-16(21)22/h1-6,9,16,19-22H,7-8,10,17-18H2.
What are the key properties of 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol?
3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol has a molecular weight of 302.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol is sourced from PubChem (CID 91481127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).