dodecan-1-amine;ethene;hydrate

C14H33NO — CID 174440124

IUPACdodecan-1-amine;ethene;hydrate
SMILESC=C.CCCCCCCCCCCCN.O
InChIInChI=1S/C12H27N.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2;/h2-13H2,1H3;1-2H2;1H2
InChIKeySZJOZEABKWMIRB-UHFFFAOYSA-N
MW231.42 g/mol
LogP3.84
Rot. Bonds10

About dodecan-1-amine;ethene;hydrate

dodecan-1-amine;ethene;hydrate (PubChem CID 174440124) has the molecular formula C14H33NO and a molecular weight of 231.42 g/mol. Its IUPAC name is dodecan-1-amine;ethene;hydrate.

Molecular Properties

Compound Namedodecan-1-amine;ethene;hydrate
PubChem CID174440124
Molecular FormulaC14H33NO
Molecular Weight231.42 g/mol
Exact Mass231.26
IUPAC Namedodecan-1-amine;ethene;hydrate
SMILESC=C.CCCCCCCCCCCCN.O
InChIInChI=1S/C12H27N.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2;/h2-13H2,1H3;1-2H2;1H2
InChIKeySZJOZEABKWMIRB-UHFFFAOYSA-N
XLogP3.84
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonan-1-amine;dihydrate
CID 174770026
octadecan-1-amine;hydrate
CID 158026408
hexan-1-amine;dihydrate
CID 174459608
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
decane;decane-1,10-diamine;methanediamine
CID 158649191
octadecan-1-amine;titanium
CID 174493472
tetracosan-1-amine;hydrobromide
CID 175600580
hexadecan-1-amine;zinc
CID 175602655

Frequently Asked Questions

What is the IUPAC name of dodecan-1-amine;ethene;hydrate?
The IUPAC name of dodecan-1-amine;ethene;hydrate (CID 174440124) is dodecan-1-amine;ethene;hydrate.
What is the SMILES notation for dodecan-1-amine;ethene;hydrate?
The canonical SMILES for dodecan-1-amine;ethene;hydrate is C=C.CCCCCCCCCCCCN.O.
What is the InChIKey of dodecan-1-amine;ethene;hydrate?
The InChIKey is SZJOZEABKWMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2;/h2-13H2,1H3;1-2H2;1H2.
What are the key properties of dodecan-1-amine;ethene;hydrate?
dodecan-1-amine;ethene;hydrate has a molecular weight of 231.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;ethene;hydrate is sourced from PubChem (CID 174440124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).