2-[(3-aminophenyl)methylamino]pentan-1-ol

C12H20N2O — CID 70141579

IUPAC2-[(3-aminophenyl)methylamino]pentan-1-ol
SMILESCCCC(CO)NCc1cccc(N)c1
InChIInChI=1S/C12H20N2O/c1-2-4-12(9-15)14-8-10-5-3-6-11(13)7-10/h3,5-7,12,14-15H,2,4,8-9,13H2,1H3
InChIKeyITBSEMBMRPRGBA-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.52
Rot. Bonds6

About 2-[(3-aminophenyl)methylamino]pentan-1-ol

2-[(3-aminophenyl)methylamino]pentan-1-ol (PubChem CID 70141579) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name2-[(3-aminophenyl)methylamino]pentan-1-ol
PubChem CID70141579
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-[(3-aminophenyl)methylamino]pentan-1-ol
SMILESCCCC(CO)NCc1cccc(N)c1
InChIInChI=1S/C12H20N2O/c1-2-4-12(9-15)14-8-10-5-3-6-11(13)7-10/h3,5-7,12,14-15H,2,4,8-9,13H2,1H3
InChIKeyITBSEMBMRPRGBA-UHFFFAOYSA-N
XLogP1.52
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methylamino]pentan-1-ol?
The IUPAC name of 2-[(3-aminophenyl)methylamino]pentan-1-ol (CID 70141579) is 2-[(3-aminophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 2-[(3-aminophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 2-[(3-aminophenyl)methylamino]pentan-1-ol is CCCC(CO)NCc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methylamino]pentan-1-ol?
The InChIKey is ITBSEMBMRPRGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-4-12(9-15)14-8-10-5-3-6-11(13)7-10/h3,5-7,12,14-15H,2,4,8-9,13H2,1H3.
What are the key properties of 2-[(3-aminophenyl)methylamino]pentan-1-ol?
2-[(3-aminophenyl)methylamino]pentan-1-ol has a molecular weight of 208.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 70141579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).