1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol

C17H22N2O — CID 54013860

IUPAC1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol
SMILESCCC(O)CNc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C17H22N2O/c1-2-17(20)12-19-16-9-5-14(6-10-16)11-13-3-7-15(18)8-4-13/h3-10,17,19-20H,2,11-12,18H2,1H3
InChIKeyKUFWCEWSLPSGAT-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol

1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol (PubChem CID 54013860) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol
PubChem CID54013860
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol
SMILESCCC(O)CNc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C17H22N2O/c1-2-17(20)12-19-16-9-5-14(6-10-16)11-13-3-7-15(18)8-4-13/h3-10,17,19-20H,2,11-12,18H2,1H3
InChIKeyKUFWCEWSLPSGAT-UHFFFAOYSA-N
XLogP3.04
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
CID 3023127
1-[4-(2-phenylethenyl)anilino]butan-2-ol
CID 54437756
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
1-(4-benzylanilino)-4-(4-fluorophenyl)butan-2-ol
CID 68658256
4-[[4-(phosphanylamino)phenyl]methyl]aniline
CID 22892086
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
1-(3,5-difluoroanilino)butan-2-ol
CID 60885411
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
1-(3-bromo-4-iodoanilino)butan-2-ol
CID 130499884

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol?
The IUPAC name of 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol (CID 54013860) is 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol.
What is the SMILES notation for 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol?
The canonical SMILES for 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol is CCC(O)CNc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol?
The InChIKey is KUFWCEWSLPSGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-17(20)12-19-16-9-5-14(6-10-16)11-13-3-7-15(18)8-4-13/h3-10,17,19-20H,2,11-12,18H2,1H3.
What are the key properties of 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol?
1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol has a molecular weight of 270.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol is sourced from PubChem (CID 54013860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).