3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol

C14H31NO2 — CID 123884834

IUPAC3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol
SMILESCC(C)CC(C)C(C)NC(C(C)O)C(C)CO
InChIInChI=1S/C14H31NO2/c1-9(2)7-10(3)12(5)15-14(13(6)17)11(4)8-16/h9-17H,7-8H2,1-6H3
InChIKeySVHKRHMNXANAQA-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.02
Rot. Bonds8

About 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol

3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol (PubChem CID 123884834) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol.

Molecular Properties

Compound Name3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol
PubChem CID123884834
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol
SMILESCC(C)CC(C)C(C)NC(C(C)O)C(C)CO
InChIInChI=1S/C14H31NO2/c1-9(2)7-10(3)12(5)15-14(13(6)17)11(4)8-16/h9-17H,7-8H2,1-6H3
InChIKeySVHKRHMNXANAQA-UHFFFAOYSA-N
XLogP2.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol?
The IUPAC name of 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol (CID 123884834) is 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol.
What is the SMILES notation for 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol?
The canonical SMILES for 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol is CC(C)CC(C)C(C)NC(C(C)O)C(C)CO.
What is the InChIKey of 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol?
The InChIKey is SVHKRHMNXANAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2/c1-9(2)7-10(3)12(5)15-14(13(6)17)11(4)8-16/h9-17H,7-8H2,1-6H3.
What are the key properties of 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol?
3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol has a molecular weight of 245.41 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylhexan-2-ylamino)-2-methylpentane-1,4-diol is sourced from PubChem (CID 123884834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).