2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol

C12H27NO2 — CID 115325569

IUPAC2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol
SMILESCC(C)CCCCNCC(C)(CO)CO
InChIInChI=1S/C12H27NO2/c1-11(2)6-4-5-7-13-8-12(3,9-14)10-15/h11,13-15H,4-10H2,1-3H3
InChIKeyVXPKGGKLGFQBPT-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.39
Rot. Bonds9

About 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol

2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol (PubChem CID 115325569) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol
PubChem CID115325569
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol
SMILESCC(C)CCCCNCC(C)(CO)CO
InChIInChI=1S/C12H27NO2/c1-11(2)6-4-5-7-13-8-12(3,9-14)10-15/h11,13-15H,4-10H2,1-3H3
InChIKeyVXPKGGKLGFQBPT-UHFFFAOYSA-N
XLogP1.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.39
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-methyl-2-[(5-methylhexylamino)methyl]butan-1-ol
CID 115324505
2-[(4-hydroxybutylamino)methyl]-2-methylpropane-1,3-diol
CID 106841911
N-(2,2-dimethylpropyl)-9-methyldecan-1-amine
CID 146339864
2-methyl-1-(7-methyloctylamino)butan-2-ol
CID 104985805
3-[(7-methyloctylamino)methyl]pentan-3-ol
CID 107814894
2-N-ethyl-2-methyl-1-N-(5-methylhexyl)propane-1,2-diamine
CID 115326129
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
N-(7-methyloctyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 114004195
1-(7-methyloctylamino)-2-phenylpropan-2-ol
CID 107815064

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol (CID 115325569) is 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol is CC(C)CCCCNCC(C)(CO)CO.
What is the InChIKey of 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol?
The InChIKey is VXPKGGKLGFQBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-11(2)6-4-5-7-13-8-12(3,9-14)10-15/h11,13-15H,4-10H2,1-3H3.
What are the key properties of 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol?
2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol has a molecular weight of 217.35 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol is sourced from PubChem (CID 115325569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).