(2S)-2-amino-5-methylhexane-1,1-diol

C7H17NO2 — CID 134578683

IUPAC(2S)-2-amino-5-methylhexane-1,1-diol
SMILESCC(C)CC[C@H](N)C(O)O
InChIInChI=1S/C7H17NO2/c1-5(2)3-4-6(8)7(9)10/h5-7,9-10H,3-4,8H2,1-2H3/t6-/m0/s1
InChIKeySGIJXVJGNINNJB-LURJTMIESA-N
MW147.22 g/mol
LogP0.06
Rot. Bonds4

About (2S)-2-amino-5-methylhexane-1,1-diol

(2S)-2-amino-5-methylhexane-1,1-diol (PubChem CID 134578683) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is (2S)-2-amino-5-methylhexane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-amino-5-methylhexane-1,1-diol
PubChem CID134578683
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name(2S)-2-amino-5-methylhexane-1,1-diol
SMILESCC(C)CC[C@H](N)C(O)O
InChIInChI=1S/C7H17NO2/c1-5(2)3-4-6(8)7(9)10/h5-7,9-10H,3-4,8H2,1-2H3/t6-/m0/s1
InChIKeySGIJXVJGNINNJB-LURJTMIESA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-methylhexane-1,1-diol with MolForge

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

Launch Full Analysis

Related Compounds

2,3,7-trimethyloctan-4-amine
CID 115834649
1,1-difluoro-5-methylhexan-2-amine
CID 103759774
2,8-dimethylnonan-5-amine
CID 15030000
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
ethane;5-methylhexan-2-ol
CID 144624886
4-methylpentane-1,1-diamine;dihydrochloride
CID 87818690
(2R)-2-aminobutane-1,1-diol
CID 148517870
2-aminopentadecane-1,1-diol;hydrochloride
CID 173417689
2-aminononadecane-1,1-diol;hydrobromide
CID 175114917
3-ethoxy-2,2,7-trimethyloctan-4-amine
CID 116725152
(4S,6R)-4,6-diamino-2,8-dimethylnonan-5-ol
CID 10512329
1-chloro-4-methylpentan-1-amine
CID 147653436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-methylhexane-1,1-diol?
The IUPAC name of (2S)-2-amino-5-methylhexane-1,1-diol (CID 134578683) is (2S)-2-amino-5-methylhexane-1,1-diol.
What is the SMILES notation for (2S)-2-amino-5-methylhexane-1,1-diol?
The canonical SMILES for (2S)-2-amino-5-methylhexane-1,1-diol is CC(C)CC[C@H](N)C(O)O.
What is the InChIKey of (2S)-2-amino-5-methylhexane-1,1-diol?
The InChIKey is SGIJXVJGNINNJB-LURJTMIESA-N. The full InChI is InChI=1S/C7H17NO2/c1-5(2)3-4-6(8)7(9)10/h5-7,9-10H,3-4,8H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-methylhexane-1,1-diol?
(2S)-2-amino-5-methylhexane-1,1-diol has a molecular weight of 147.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-methylhexane-1,1-diol is sourced from PubChem (CID 134578683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).