2-amino-4-methylheptane-1,3-diol

C8H19NO2 — CID 66204531

IUPAC2-amino-4-methylheptane-1,3-diol
SMILESCCCC(C)C(O)C(N)CO
InChIInChI=1S/C8H19NO2/c1-3-4-6(2)8(11)7(9)5-10/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyDEGGLNDXGCYYNG-UHFFFAOYSA-N
MW161.24 g/mol
LogP0.10
Rot. Bonds5

About 2-amino-4-methylheptane-1,3-diol

2-amino-4-methylheptane-1,3-diol (PubChem CID 66204531) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is 2-amino-4-methylheptane-1,3-diol.

Molecular Properties

Compound Name2-amino-4-methylheptane-1,3-diol
PubChem CID66204531
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name2-amino-4-methylheptane-1,3-diol
SMILESCCCC(C)C(O)C(N)CO
InChIInChI=1S/C8H19NO2/c1-3-4-6(2)8(11)7(9)5-10/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyDEGGLNDXGCYYNG-UHFFFAOYSA-N
XLogP0.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-methylnonane-1,3-diol
CID 134423257
(2S)-2-amino-3-propylhexan-1-ol
CID 154703433
1-amino-4,5-dimethyloctan-1-ol
CID 88903955
(2R,3S,4R)-2-aminohexane-1,3,4-triol
CID 89364894
(2S,3R)-2-amino-3-propylbutane-1,4-diol
CID 10820698
ethyl 2-amino-3-hydroxy-4-methylheptanoate
CID 66206751
2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2S,3S,4S,5R)-5-aminooctane-1,2,3,4-tetrol
CID 46237758
4-(aminomethyl)-6-methylnonan-5-ol
CID 79412297
2,4,6-trimethylnonan-5-ol
CID 156689482

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylheptane-1,3-diol?
The IUPAC name of 2-amino-4-methylheptane-1,3-diol (CID 66204531) is 2-amino-4-methylheptane-1,3-diol.
What is the SMILES notation for 2-amino-4-methylheptane-1,3-diol?
The canonical SMILES for 2-amino-4-methylheptane-1,3-diol is CCCC(C)C(O)C(N)CO.
What is the InChIKey of 2-amino-4-methylheptane-1,3-diol?
The InChIKey is DEGGLNDXGCYYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-3-4-6(2)8(11)7(9)5-10/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 2-amino-4-methylheptane-1,3-diol?
2-amino-4-methylheptane-1,3-diol has a molecular weight of 161.24 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylheptane-1,3-diol is sourced from PubChem (CID 66204531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).