3-(octadecylamino)propan-1-ol

C21H45NO — CID 3456538

IUPAC3-(octadecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCNCCCO
InChIInChI=1S/C21H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h22-23H,2-21H2,1H3
InChIKeyRWRUGQKPFWDUSQ-UHFFFAOYSA-N
MW327.60 g/mol
LogP6.22
Rot. Bonds20

About 3-(octadecylamino)propan-1-ol

3-(octadecylamino)propan-1-ol (PubChem CID 3456538) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is 3-(octadecylamino)propan-1-ol.

Molecular Properties

Compound Name3-(octadecylamino)propan-1-ol
PubChem CID3456538
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC Name3-(octadecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCNCCCO
InChIInChI=1S/C21H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h22-23H,2-21H2,1H3
InChIKeyRWRUGQKPFWDUSQ-UHFFFAOYSA-N
XLogP6.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(octadecylamino)propan-1-ol?
The IUPAC name of 3-(octadecylamino)propan-1-ol (CID 3456538) is 3-(octadecylamino)propan-1-ol.
What is the SMILES notation for 3-(octadecylamino)propan-1-ol?
The canonical SMILES for 3-(octadecylamino)propan-1-ol is CCCCCCCCCCCCCCCCCCNCCCO.
What is the InChIKey of 3-(octadecylamino)propan-1-ol?
The InChIKey is RWRUGQKPFWDUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h22-23H,2-21H2,1H3.
What are the key properties of 3-(octadecylamino)propan-1-ol?
3-(octadecylamino)propan-1-ol has a molecular weight of 327.60 g/mol, XLogP of 6.22, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecylamino)propan-1-ol is sourced from PubChem (CID 3456538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).