2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol

C14H24N2O — CID 141100272

IUPAC2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol
SMILESCCc1c(N)cccc1CNC(CO)C(C)C
InChIInChI=1S/C14H24N2O/c1-4-12-11(6-5-7-13(12)15)8-16-14(9-17)10(2)3/h5-7,10,14,16-17H,4,8-9,15H2,1-3H3
InChIKeyQKOCCEUPLZDIFO-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.94
Rot. Bonds6

About 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol

2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 141100272) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID141100272
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol
SMILESCCc1c(N)cccc1CNC(CO)C(C)C
InChIInChI=1S/C14H24N2O/c1-4-12-11(6-5-7-13(12)15)8-16-14(9-17)10(2)3/h5-7,10,14,16-17H,4,8-9,15H2,1-3H3
InChIKeyQKOCCEUPLZDIFO-UHFFFAOYSA-N
XLogP1.94
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.94
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-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol (CID 141100272) is 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol is CCc1c(N)cccc1CNC(CO)C(C)C.
What is the InChIKey of 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is QKOCCEUPLZDIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-12-11(6-5-7-13(12)15)8-16-14(9-17)10(2)3/h5-7,10,14,16-17H,4,8-9,15H2,1-3H3.
What are the key properties of 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol?
2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 236.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 141100272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).