(2S)-2-aminoheptane-1,1-diol

C7H17NO2 — CID 166719915

IUPAC(2S)-2-aminoheptane-1,1-diol
SMILESCCCCC[C@H](N)C(O)O
InChIInChI=1S/C7H17NO2/c1-2-3-4-5-6(8)7(9)10/h6-7,9-10H,2-5,8H2,1H3/t6-/m0/s1
InChIKeyFYASOEGFKYRYRY-LURJTMIESA-N
MW147.22 g/mol
LogP0.20
Rot. Bonds5

About (2S)-2-aminoheptane-1,1-diol

(2S)-2-aminoheptane-1,1-diol (PubChem CID 166719915) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is (2S)-2-aminoheptane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-aminoheptane-1,1-diol
PubChem CID166719915
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name(2S)-2-aminoheptane-1,1-diol
SMILESCCCCC[C@H](N)C(O)O
InChIInChI=1S/C7H17NO2/c1-2-3-4-5-6(8)7(9)10/h6-7,9-10H,2-5,8H2,1H3/t6-/m0/s1
InChIKeyFYASOEGFKYRYRY-LURJTMIESA-N
XLogP0.20
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-aminoheptane-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-aminopentadecane-1,1-diol;hydrochloride
CID 173417689
2-aminononadecane-1,1-diol;hydrobromide
CID 175114917
3-aminooctan-2-ol
CID 14271184
hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
13-aminoheptacosan-12-ol
CID 118194809
3-aminoicosan-2-ol
CID 19964089
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
hexadecane-4,5-diamine
CID 57310882
1-aminohexadecan-1-ol
CID 21475561
(2R,3R)-3-amino-2-hydroxyoctanoic acid
CID 10749769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminoheptane-1,1-diol?
The IUPAC name of (2S)-2-aminoheptane-1,1-diol (CID 166719915) is (2S)-2-aminoheptane-1,1-diol.
What is the SMILES notation for (2S)-2-aminoheptane-1,1-diol?
The canonical SMILES for (2S)-2-aminoheptane-1,1-diol is CCCCC[C@H](N)C(O)O.
What is the InChIKey of (2S)-2-aminoheptane-1,1-diol?
The InChIKey is FYASOEGFKYRYRY-LURJTMIESA-N. The full InChI is InChI=1S/C7H17NO2/c1-2-3-4-5-6(8)7(9)10/h6-7,9-10H,2-5,8H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-aminoheptane-1,1-diol?
(2S)-2-aminoheptane-1,1-diol has a molecular weight of 147.22 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminoheptane-1,1-diol is sourced from PubChem (CID 166719915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).