(2S)-3-(7-methyloctylamino)propane-1,2-diol

C12H27NO2 — CID 107815051

IUPAC(2S)-3-(7-methyloctylamino)propane-1,2-diol
SMILESCC(C)CCCCCCNC[C@H](O)CO
InChIInChI=1S/C12H27NO2/c1-11(2)7-5-3-4-6-8-13-9-12(15)10-14/h11-15H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyINWJICXYMLOMLM-LBPRGKRZSA-N
MW217.35 g/mol
LogP1.54
Rot. Bonds10

About (2S)-3-(7-methyloctylamino)propane-1,2-diol

(2S)-3-(7-methyloctylamino)propane-1,2-diol (PubChem CID 107815051) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is (2S)-3-(7-methyloctylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(7-methyloctylamino)propane-1,2-diol
PubChem CID107815051
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name(2S)-3-(7-methyloctylamino)propane-1,2-diol
SMILESCC(C)CCCCCCNC[C@H](O)CO
InChIInChI=1S/C12H27NO2/c1-11(2)7-5-3-4-6-8-13-9-12(15)10-14/h11-15H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyINWJICXYMLOMLM-LBPRGKRZSA-N
XLogP1.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
1-(12-methyltridecylamino)undecan-2-ol
CID 87220932
1-amino-3-(5-methylhexylamino)propan-2-ol
CID 176836498
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
(2S)-24-methylpentacosane-1,2-diol
CID 162845743
1-(7-methyloctylamino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 103600467
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
2-(6-methylheptylamino)ethanol
CID 23342125
6-(7-methyloctylamino)hexan-1-ol
CID 107814970
1-ethoxy-3-(5-methylhexylamino)propan-2-ol
CID 115325282

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(7-methyloctylamino)propane-1,2-diol?
The IUPAC name of (2S)-3-(7-methyloctylamino)propane-1,2-diol (CID 107815051) is (2S)-3-(7-methyloctylamino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(7-methyloctylamino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(7-methyloctylamino)propane-1,2-diol is CC(C)CCCCCCNC[C@H](O)CO.
What is the InChIKey of (2S)-3-(7-methyloctylamino)propane-1,2-diol?
The InChIKey is INWJICXYMLOMLM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H27NO2/c1-11(2)7-5-3-4-6-8-13-9-12(15)10-14/h11-15H,3-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-3-(7-methyloctylamino)propane-1,2-diol?
(2S)-3-(7-methyloctylamino)propane-1,2-diol has a molecular weight of 217.35 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(7-methyloctylamino)propane-1,2-diol is sourced from PubChem (CID 107815051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).