1-(benzylamino)butan-2-ol

C11H17NO — CID 13163458

IUPAC1-(benzylamino)butan-2-ol
SMILESCCC(O)CNCc1ccccc1
InChIInChI=1S/C11H17NO/c1-2-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3
InChIKeyXHIGQRPMBZIQLS-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.55
Rot. Bonds5

About 1-(benzylamino)butan-2-ol

1-(benzylamino)butan-2-ol (PubChem CID 13163458) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(benzylamino)butan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)butan-2-ol
PubChem CID13163458
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(benzylamino)butan-2-ol
SMILESCCC(O)CNCc1ccccc1
InChIInChI=1S/C11H17NO/c1-2-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3
InChIKeyXHIGQRPMBZIQLS-UHFFFAOYSA-N
XLogP1.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)butan-2-ol?
The IUPAC name of 1-(benzylamino)butan-2-ol (CID 13163458) is 1-(benzylamino)butan-2-ol.
What is the SMILES notation for 1-(benzylamino)butan-2-ol?
The canonical SMILES for 1-(benzylamino)butan-2-ol is CCC(O)CNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)butan-2-ol?
The InChIKey is XHIGQRPMBZIQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3.
What are the key properties of 1-(benzylamino)butan-2-ol?
1-(benzylamino)butan-2-ol has a molecular weight of 179.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)butan-2-ol is sourced from PubChem (CID 13163458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).