octadecan-1-amine;hydrate

C18H41NO — CID 158026408

IUPACoctadecan-1-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCCN.O
InChIInChI=1S/C18H39N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H2
InChIKeyWDYNWODBYDDGEG-UHFFFAOYSA-N
MW287.53 g/mol
LogP5.38
Rot. Bonds16

About octadecan-1-amine;hydrate

octadecan-1-amine;hydrate (PubChem CID 158026408) has the molecular formula C18H41NO and a molecular weight of 287.53 g/mol. Its IUPAC name is octadecan-1-amine;hydrate.

Molecular Properties

Compound Nameoctadecan-1-amine;hydrate
PubChem CID158026408
Molecular FormulaC18H41NO
Molecular Weight287.53 g/mol
Exact Mass287.32
IUPAC Nameoctadecan-1-amine;hydrate
SMILESCCCCCCCCCCCCCCCCCCN.O
InChIInChI=1S/C18H39N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H2
InChIKeyWDYNWODBYDDGEG-UHFFFAOYSA-N
XLogP5.38
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonan-1-amine;dihydrate
CID 174770026
hexan-1-amine;dihydrate
CID 174459608
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
dodecan-1-amine;ethene;hydrate
CID 174440124
hexadecan-1-amine;hydroiodide
CID 173125534
tetracosan-1-amine;hydrobromide
CID 175600580
octadecan-1-amine;titanium
CID 174493472
decane;decane-1,10-diamine;methanediamine
CID 158649191

Frequently Asked Questions

What is the IUPAC name of octadecan-1-amine;hydrate?
The IUPAC name of octadecan-1-amine;hydrate (CID 158026408) is octadecan-1-amine;hydrate.
What is the SMILES notation for octadecan-1-amine;hydrate?
The canonical SMILES for octadecan-1-amine;hydrate is CCCCCCCCCCCCCCCCCCN.O.
What is the InChIKey of octadecan-1-amine;hydrate?
The InChIKey is WDYNWODBYDDGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H2.
What are the key properties of octadecan-1-amine;hydrate?
octadecan-1-amine;hydrate has a molecular weight of 287.53 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-amine;hydrate is sourced from PubChem (CID 158026408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).