2-aminoheptane-1,1,1-triol

C7H17NO3 — CID 90384529

IUPAC2-aminoheptane-1,1,1-triol
SMILESCCCCCC(N)C(O)(O)O
InChIInChI=1S/C7H17NO3/c1-2-3-4-5-6(8)7(9,10)11/h6,9-11H,2-5,8H2,1H3
InChIKeyBUXBVXBQJRDLPT-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.48
Rot. Bonds5

About 2-aminoheptane-1,1,1-triol

2-aminoheptane-1,1,1-triol (PubChem CID 90384529) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-aminoheptane-1,1,1-triol.

Molecular Properties

Compound Name2-aminoheptane-1,1,1-triol
PubChem CID90384529
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name2-aminoheptane-1,1,1-triol
SMILESCCCCCC(N)C(O)(O)O
InChIInChI=1S/C7H17NO3/c1-2-3-4-5-6(8)7(9,10)11/h6,9-11H,2-5,8H2,1H3
InChIKeyBUXBVXBQJRDLPT-UHFFFAOYSA-N
XLogP-0.48
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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14-aminohexacosane-13,13-diol
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(3S)-2,2-dimethyloctan-3-amine
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1,2-diaminohexane-1,1-diol
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2,2-dimethyldodecan-3-amine
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2-methyldecane-2,3-diamine
CID 87934186
1,1,1-trimethoxydecan-2-amine
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2-N,2-N,2-trimethylnonane-2,3-diamine
CID 79053375
15-tetradecyltriacontane-15,16-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-aminoheptane-1,1,1-triol?
The IUPAC name of 2-aminoheptane-1,1,1-triol (CID 90384529) is 2-aminoheptane-1,1,1-triol.
What is the SMILES notation for 2-aminoheptane-1,1,1-triol?
The canonical SMILES for 2-aminoheptane-1,1,1-triol is CCCCCC(N)C(O)(O)O.
What is the InChIKey of 2-aminoheptane-1,1,1-triol?
The InChIKey is BUXBVXBQJRDLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c1-2-3-4-5-6(8)7(9,10)11/h6,9-11H,2-5,8H2,1H3.
What are the key properties of 2-aminoheptane-1,1,1-triol?
2-aminoheptane-1,1,1-triol has a molecular weight of 163.22 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoheptane-1,1,1-triol is sourced from PubChem (CID 90384529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).