1-(heptan-2-ylamino)-3-methylpentan-2-ol

C13H29NO — CID 115719538

IUPAC1-(heptan-2-ylamino)-3-methylpentan-2-ol
SMILESCCCCCC(C)NCC(O)C(C)CC
InChIInChI=1S/C13H29NO/c1-5-7-8-9-12(4)14-10-13(15)11(3)6-2/h11-15H,5-10H2,1-4H3
InChIKeyGVDLERAFLVEYQY-UHFFFAOYSA-N
MW215.38 g/mol
LogP2.95
Rot. Bonds9

About 1-(heptan-2-ylamino)-3-methylpentan-2-ol

1-(heptan-2-ylamino)-3-methylpentan-2-ol (PubChem CID 115719538) has the molecular formula C13H29NO and a molecular weight of 215.38 g/mol. Its IUPAC name is 1-(heptan-2-ylamino)-3-methylpentan-2-ol.

Molecular Properties

Compound Name1-(heptan-2-ylamino)-3-methylpentan-2-ol
PubChem CID115719538
Molecular FormulaC13H29NO
Molecular Weight215.38 g/mol
Exact Mass215.22
IUPAC Name1-(heptan-2-ylamino)-3-methylpentan-2-ol
SMILESCCCCCC(C)NCC(O)C(C)CC
InChIInChI=1S/C13H29NO/c1-5-7-8-9-12(4)14-10-13(15)11(3)6-2/h11-15H,5-10H2,1-4H3
InChIKeyGVDLERAFLVEYQY-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(heptan-2-ylamino)-3-methoxypropan-2-ol
CID 63930489
(2R)-4-[[(2R)-heptan-2-yl]amino]butan-2-ol
CID 97030460
(2R)-4-[[(2S)-heptan-2-yl]amino]butan-2-ol
CID 97030461
4-methyl-1-(octan-2-ylamino)pentan-3-ol
CID 115723509
1-N-heptan-2-yl-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43109334
2-hydroxy-3-(octan-2-ylamino)propanamide
CID 106171085
(2S)-N-(2,3-dimethylbutyl)hexan-2-amine
CID 134386655
N-butan-2-yl-N'-heptan-2-ylethane-1,2-diamine
CID 61465971
(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol
CID 96784182
N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine
CID 79201836
3-methylnonan-4-ol;nonan-4-ol
CID 18968461
3-(heptan-2-ylamino)-2-methylpropanamide
CID 61464618

Frequently Asked Questions

What is the IUPAC name of 1-(heptan-2-ylamino)-3-methylpentan-2-ol?
The IUPAC name of 1-(heptan-2-ylamino)-3-methylpentan-2-ol (CID 115719538) is 1-(heptan-2-ylamino)-3-methylpentan-2-ol.
What is the SMILES notation for 1-(heptan-2-ylamino)-3-methylpentan-2-ol?
The canonical SMILES for 1-(heptan-2-ylamino)-3-methylpentan-2-ol is CCCCCC(C)NCC(O)C(C)CC.
What is the InChIKey of 1-(heptan-2-ylamino)-3-methylpentan-2-ol?
The InChIKey is GVDLERAFLVEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO/c1-5-7-8-9-12(4)14-10-13(15)11(3)6-2/h11-15H,5-10H2,1-4H3.
What are the key properties of 1-(heptan-2-ylamino)-3-methylpentan-2-ol?
1-(heptan-2-ylamino)-3-methylpentan-2-ol has a molecular weight of 215.38 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptan-2-ylamino)-3-methylpentan-2-ol is sourced from PubChem (CID 115719538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).