(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol

C14H20ClN3O2 — CID 70309332

IUPAC(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol
SMILESCNCCCC[C@H](N)C(O)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C14H20ClN3O2/c1-17-7-3-2-4-10(16)13(19)14-18-11-8-9(15)5-6-12(11)20-14/h5-6,8,10,13,17,19H,2-4,7,16H2,1H3/t10-,13?/m0/s1
InChIKeyMZNCBPPKLKORRN-NKUHCKNESA-N
MW297.79 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol

(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol (PubChem CID 70309332) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol
PubChem CID70309332
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol
SMILESCNCCCC[C@H](N)C(O)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C14H20ClN3O2/c1-17-7-3-2-4-10(16)13(19)14-18-11-8-9(15)5-6-12(11)20-14/h5-6,8,10,13,17,19H,2-4,7,16H2,1H3/t10-,13?/m0/s1
InChIKeyMZNCBPPKLKORRN-NKUHCKNESA-N
XLogP2.23
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol?
The IUPAC name of (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol (CID 70309332) is (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol.
What is the SMILES notation for (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol?
The canonical SMILES for (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol is CNCCCC[C@H](N)C(O)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol?
The InChIKey is MZNCBPPKLKORRN-NKUHCKNESA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-7-3-2-4-10(16)13(19)14-18-11-8-9(15)5-6-12(11)20-14/h5-6,8,10,13,17,19H,2-4,7,16H2,1H3/t10-,13?/m0/s1.
What are the key properties of (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol?
(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol has a molecular weight of 297.79 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol is sourced from PubChem (CID 70309332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).