1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol

C11H15N3O2 — CID 115121411

IUPAC1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
SMILESNCC(O)CNCc1ccc2ncoc2c1
InChIInChI=1S/C11H15N3O2/c12-4-9(15)6-13-5-8-1-2-10-11(3-8)16-7-14-10/h1-3,7,9,13,15H,4-6,12H2
InChIKeyCCFZFWGSCOHBRZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.24
Rot. Bonds5

About 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol

1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol (PubChem CID 115121411) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
PubChem CID115121411
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
SMILESNCC(O)CNCc1ccc2ncoc2c1
InChIInChI=1S/C11H15N3O2/c12-4-9(15)6-13-5-8-1-2-10-11(3-8)16-7-14-10/h1-3,7,9,13,15H,4-6,12H2
InChIKeyCCFZFWGSCOHBRZ-UHFFFAOYSA-N
XLogP0.24
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-3-(1,3-benzoxazol-6-yl)propan-2-ol
CID 116859184
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
1,3-benzoxazol-6-ylmethanamine
CID 55219292
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251673

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol?
The IUPAC name of 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol (CID 115121411) is 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol is NCC(O)CNCc1ccc2ncoc2c1.
What is the InChIKey of 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol?
The InChIKey is CCFZFWGSCOHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-4-9(15)6-13-5-8-1-2-10-11(3-8)16-7-14-10/h1-3,7,9,13,15H,4-6,12H2.
What are the key properties of 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol?
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol has a molecular weight of 221.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol is sourced from PubChem (CID 115121411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).