3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol

C13H14ClN3O — CID 69380420

IUPAC3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol
SMILESNc1ccc(NCc2c(N)cccc2O)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c14-10-6-8(15)4-5-12(10)17-7-9-11(16)2-1-3-13(9)18/h1-6,17-18H,7,15-16H2
InChIKeyCDHBQYPHPLFPJD-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.82
Rot. Bonds3

About 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol

3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol (PubChem CID 69380420) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol.

Molecular Properties

Compound Name3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol
PubChem CID69380420
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol
SMILESNc1ccc(NCc2c(N)cccc2O)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c14-10-6-8(15)4-5-12(10)17-7-9-11(16)2-1-3-13(9)18/h1-6,17-18H,7,15-16H2
InChIKeyCDHBQYPHPLFPJD-UHFFFAOYSA-N
XLogP2.82
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]phenol
CID 69381115
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
2-chloro-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 43173657
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline
CID 176902193
2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
CID 15219986
2-chloro-1-N-[(2,4-difluorophenyl)methyl]benzene-1,4-diamine
CID 62222059
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
CID 107788099
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol?
The IUPAC name of 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol (CID 69380420) is 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol.
What is the SMILES notation for 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol?
The canonical SMILES for 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol is Nc1ccc(NCc2c(N)cccc2O)c(Cl)c1.
What is the InChIKey of 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol?
The InChIKey is CDHBQYPHPLFPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-10-6-8(15)4-5-12(10)17-7-9-11(16)2-1-3-13(9)18/h1-6,17-18H,7,15-16H2.
What are the key properties of 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol?
3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol has a molecular weight of 263.73 g/mol, XLogP of 2.82, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol is sourced from PubChem (CID 69380420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).