1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol

C15H24N2O — CID 114249457

IUPAC1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN(c1ccc(CN)cc1)C1CC1
InChIInChI=1S/C15H24N2O/c1-11(2)15(18)10-17(14-7-8-14)13-5-3-12(9-16)4-6-13/h3-6,11,14-15,18H,7-10,16H2,1-2H3
InChIKeyXEAVVFOELLZANL-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.13
Rot. Bonds6

About 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol

1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol (PubChem CID 114249457) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol
PubChem CID114249457
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN(c1ccc(CN)cc1)C1CC1
InChIInChI=1S/C15H24N2O/c1-11(2)15(18)10-17(14-7-8-14)13-5-3-12(9-16)4-6-13/h3-6,11,14-15,18H,7-10,16H2,1-2H3
InChIKeyXEAVVFOELLZANL-UHFFFAOYSA-N
XLogP2.13
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol (CID 114249457) is 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol is CC(C)C(O)CN(c1ccc(CN)cc1)C1CC1.
What is the InChIKey of 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol?
The InChIKey is XEAVVFOELLZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-11(2)15(18)10-17(14-7-8-14)13-5-3-12(9-16)4-6-13/h3-6,11,14-15,18H,7-10,16H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol?
1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol has a molecular weight of 248.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-N-cyclopropylanilino]-3-methylbutan-2-ol is sourced from PubChem (CID 114249457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).