2,2-diamino-4-ethyl-3-methylhexan-3-ol

C9H22N2O — CID 154164458

IUPAC2,2-diamino-4-ethyl-3-methylhexan-3-ol
SMILESCCC(CC)C(C)(O)C(C)(N)N
InChIInChI=1S/C9H22N2O/c1-5-7(6-2)8(3,12)9(4,10)11/h7,12H,5-6,10-11H2,1-4H3
InChIKeyNXHMKUUXAZHIPA-UHFFFAOYSA-N
MW174.29 g/mol
LogP0.81
Rot. Bonds4

About 2,2-diamino-4-ethyl-3-methylhexan-3-ol

2,2-diamino-4-ethyl-3-methylhexan-3-ol (PubChem CID 154164458) has the molecular formula C9H22N2O and a molecular weight of 174.29 g/mol. Its IUPAC name is 2,2-diamino-4-ethyl-3-methylhexan-3-ol.

Molecular Properties

Compound Name2,2-diamino-4-ethyl-3-methylhexan-3-ol
PubChem CID154164458
Molecular FormulaC9H22N2O
Molecular Weight174.29 g/mol
Exact Mass174.17
IUPAC Name2,2-diamino-4-ethyl-3-methylhexan-3-ol
SMILESCCC(CC)C(C)(O)C(C)(N)N
InChIInChI=1S/C9H22N2O/c1-5-7(6-2)8(3,12)9(4,10)11/h7,12H,5-6,10-11H2,1-4H3
InChIKeyNXHMKUUXAZHIPA-UHFFFAOYSA-N
XLogP0.81
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-ethoxy-2-ethylbutan-1-ol
CID 18005930
3-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 137421832
(2S)-2-amino-3-ethyl-2-methylpentanoic acid;hydrochloride
CID 165389637
3-ethyl-4,4-dimethylpentan-1-amine
CID 134419150
3-(aminomethyl)-4,5-dimethylheptan-4-ol
CID 79134739
3-ethyl-2-methylundecan-2-ol
CID 91236413
3-ethyl-2-methylnonan-2-amine
CID 175488413
1-amino-1-bromoethanol
CID 158110209
4-(aminomethyl)hexane-3,3-diol
CID 175462556
3,3,4,5-tetramethylheptan-4-ol
CID 22899418
3-ethyl-2-methylnonadecan-2-amine;hydrobromide
CID 173248519
1-amino-1-(diethylamino)ethanol
CID 57324850

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-4-ethyl-3-methylhexan-3-ol?
The IUPAC name of 2,2-diamino-4-ethyl-3-methylhexan-3-ol (CID 154164458) is 2,2-diamino-4-ethyl-3-methylhexan-3-ol.
What is the SMILES notation for 2,2-diamino-4-ethyl-3-methylhexan-3-ol?
The canonical SMILES for 2,2-diamino-4-ethyl-3-methylhexan-3-ol is CCC(CC)C(C)(O)C(C)(N)N.
What is the InChIKey of 2,2-diamino-4-ethyl-3-methylhexan-3-ol?
The InChIKey is NXHMKUUXAZHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O/c1-5-7(6-2)8(3,12)9(4,10)11/h7,12H,5-6,10-11H2,1-4H3.
What are the key properties of 2,2-diamino-4-ethyl-3-methylhexan-3-ol?
2,2-diamino-4-ethyl-3-methylhexan-3-ol has a molecular weight of 174.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-4-ethyl-3-methylhexan-3-ol is sourced from PubChem (CID 154164458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).