1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol

C20H28N2O2 — CID 3023127

IUPAC1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C20H28N2O2/c1-2-3-12-24-15-20(23)14-22-19-10-6-17(7-11-19)13-16-4-8-18(21)9-5-16/h4-11,20,22-23H,2-3,12-15,21H2,1H3
InChIKeyHBHGSQLFKAKHML-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.45
Rot. Bonds10

About 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol

1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol (PubChem CID 3023127) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
PubChem CID3023127
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C20H28N2O2/c1-2-3-12-24-15-20(23)14-22-19-10-6-17(7-11-19)13-16-4-8-18(21)9-5-16/h4-11,20,22-23H,2-3,12-15,21H2,1H3
InChIKeyHBHGSQLFKAKHML-UHFFFAOYSA-N
XLogP3.45
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-[4-[(4-aminophenyl)methyl]anilino]butan-2-ol
CID 54013860
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-hexoxy-3-(4-propan-2-ylanilino)propan-2-ol
CID 60896579
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488
1-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 60898444
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol?
The IUPAC name of 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol (CID 3023127) is 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol is CCCCOCC(O)CNc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol?
The InChIKey is HBHGSQLFKAKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-3-12-24-15-20(23)14-22-19-10-6-17(7-11-19)13-16-4-8-18(21)9-5-16/h4-11,20,22-23H,2-3,12-15,21H2,1H3.
What are the key properties of 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol?
1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol has a molecular weight of 328.46 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol is sourced from PubChem (CID 3023127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).