1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate

C22H35NO — CID 173447879

IUPAC1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate
SMILESCCCCCCCC(N)c1c(CC)c(CC)cc2ccccc12.O
InChIInChI=1S/C22H33N.H2O/c1-4-7-8-9-10-15-21(23)22-19(6-3)17(5-2)16-18-13-11-12-14-20(18)22;/h11-14,16,21H,4-10,15,23H2,1-3H3;1H2
InChIKeyAMWXONADEHSORE-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.50
Rot. Bonds9

About 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate

1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate (PubChem CID 173447879) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate.

Molecular Properties

Compound Name1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate
PubChem CID173447879
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate
SMILESCCCCCCCC(N)c1c(CC)c(CC)cc2ccccc12.O
InChIInChI=1S/C22H33N.H2O/c1-4-7-8-9-10-15-21(23)22-19(6-3)17(5-2)16-18-13-11-12-14-20(18)22;/h11-14,16,21H,4-10,15,23H2,1-3H3;1H2
InChIKeyAMWXONADEHSORE-UHFFFAOYSA-N
XLogP5.50
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.50
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

1-(2,3-diethylnaphthalen-1-yl)octadecan-1-amine
CID 21316064
1-(2,3-dimethylnaphthalen-1-yl)dodecan-1-amine
CID 21316120
1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine
CID 21316096
1-(2,3-dimethylnaphthalen-1-yl)tetradecan-1-amine;hydrochloride
CID 174059306
1-(2-propylnaphthalen-1-yl)hexadecan-1-amine;hydrochloride
CID 174059373
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
CID 173447961
2-(2,3-diethylnaphthalen-1-yl)propanedioic acid
CID 67760170
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
1-(2,3-diethylphenyl)tetradecan-1-amine
CID 22761428
1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride
CID 173450501
1-(2,3-diethylphenyl)octan-1-amine;hydrochloride
CID 173450788
1-(1-iodononyl)-2,3-dimethylnaphthalene
CID 20554947

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate?
The IUPAC name of 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate (CID 173447879) is 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate.
What is the SMILES notation for 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate?
The canonical SMILES for 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate is CCCCCCCC(N)c1c(CC)c(CC)cc2ccccc12.O.
What is the InChIKey of 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate?
The InChIKey is AMWXONADEHSORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N.H2O/c1-4-7-8-9-10-15-21(23)22-19(6-3)17(5-2)16-18-13-11-12-14-20(18)22;/h11-14,16,21H,4-10,15,23H2,1-3H3;1H2.
What are the key properties of 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate?
1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate has a molecular weight of 329.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate is sourced from PubChem (CID 173447879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).