1-amino-2,5-dimethylheptan-1-ol

C9H21NO — CID 123488393

IUPAC1-amino-2,5-dimethylheptan-1-ol
SMILESCCC(C)CCC(C)C(N)O
InChIInChI=1S/C9H21NO/c1-4-7(2)5-6-8(3)9(10)11/h7-9,11H,4-6,10H2,1-3H3
InChIKeyUBUVTFQTFOWTFO-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.73
Rot. Bonds5

About 1-amino-2,5-dimethylheptan-1-ol

1-amino-2,5-dimethylheptan-1-ol (PubChem CID 123488393) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 1-amino-2,5-dimethylheptan-1-ol.

Molecular Properties

Compound Name1-amino-2,5-dimethylheptan-1-ol
PubChem CID123488393
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name1-amino-2,5-dimethylheptan-1-ol
SMILESCCC(C)CCC(C)C(N)O
InChIInChI=1S/C9H21NO/c1-4-7(2)5-6-8(3)9(10)11/h7-9,11H,4-6,10H2,1-3H3
InChIKeyUBUVTFQTFOWTFO-UHFFFAOYSA-N
XLogP1.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3,6,7,10-tetramethyldodecane
CID 143901344
5-methylheptan-2-amine;hydrochloride
CID 127255592
1-amino-5-methylheptan-2-ol
CID 54546021
2-ethyl-5-methylheptane-1,1-diol
CID 141178551
3,6,7,10-tetramethyldodecanoic acid
CID 142282769
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
3,5-dimethylheptane;3,4-dimethylhexane;3,6-dimethyloctane
CID 161182355
7-ethyl-3,6-dimethyldecane
CID 57491785
2-methoxy-3,6-dimethyloctane
CID 91203473
(3S,7R)-2,3,7-trimethylnonan-4-amine
CID 174014223
2,3,6,7,10-pentamethyldodec-1-ene;propane
CID 145235190
2,5-dimethylheptane;propane
CID 145235091

Frequently Asked Questions

What is the IUPAC name of 1-amino-2,5-dimethylheptan-1-ol?
The IUPAC name of 1-amino-2,5-dimethylheptan-1-ol (CID 123488393) is 1-amino-2,5-dimethylheptan-1-ol.
What is the SMILES notation for 1-amino-2,5-dimethylheptan-1-ol?
The canonical SMILES for 1-amino-2,5-dimethylheptan-1-ol is CCC(C)CCC(C)C(N)O.
What is the InChIKey of 1-amino-2,5-dimethylheptan-1-ol?
The InChIKey is UBUVTFQTFOWTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-4-7(2)5-6-8(3)9(10)11/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of 1-amino-2,5-dimethylheptan-1-ol?
1-amino-2,5-dimethylheptan-1-ol has a molecular weight of 159.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,5-dimethylheptan-1-ol is sourced from PubChem (CID 123488393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).