1-(4-methylpentylamino)propane-1,3-diol

C9H21NO2 — CID 89003602

IUPAC1-(4-methylpentylamino)propane-1,3-diol
SMILESCC(C)CCCNC(O)CCO
InChIInChI=1S/C9H21NO2/c1-8(2)4-3-6-10-9(12)5-7-11/h8-12H,3-7H2,1-2H3
InChIKeyNGJGYCQOLWNEPE-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.71
Rot. Bonds7

About 1-(4-methylpentylamino)propane-1,3-diol

1-(4-methylpentylamino)propane-1,3-diol (PubChem CID 89003602) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-(4-methylpentylamino)propane-1,3-diol.

Molecular Properties

Compound Name1-(4-methylpentylamino)propane-1,3-diol
PubChem CID89003602
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name1-(4-methylpentylamino)propane-1,3-diol
SMILESCC(C)CCCNC(O)CCO
InChIInChI=1S/C9H21NO2/c1-8(2)4-3-6-10-9(12)5-7-11/h8-12H,3-7H2,1-2H3
InChIKeyNGJGYCQOLWNEPE-UHFFFAOYSA-N
XLogP0.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentylamino)propane-1,3-diol?
The IUPAC name of 1-(4-methylpentylamino)propane-1,3-diol (CID 89003602) is 1-(4-methylpentylamino)propane-1,3-diol.
What is the SMILES notation for 1-(4-methylpentylamino)propane-1,3-diol?
The canonical SMILES for 1-(4-methylpentylamino)propane-1,3-diol is CC(C)CCCNC(O)CCO.
What is the InChIKey of 1-(4-methylpentylamino)propane-1,3-diol?
The InChIKey is NGJGYCQOLWNEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-8(2)4-3-6-10-9(12)5-7-11/h8-12H,3-7H2,1-2H3.
What are the key properties of 1-(4-methylpentylamino)propane-1,3-diol?
1-(4-methylpentylamino)propane-1,3-diol has a molecular weight of 175.27 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentylamino)propane-1,3-diol is sourced from PubChem (CID 89003602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).