1-(2,3-diethylphenyl)dodecan-1-amine;hydrate

C22H41NO — CID 173447961

IUPAC1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
SMILESCCCCCCCCCCCC(N)c1cccc(CC)c1CC.O
InChIInChI=1S/C22H39N.H2O/c1-4-7-8-9-10-11-12-13-14-18-22(23)21-17-15-16-19(5-2)20(21)6-3;/h15-17,22H,4-14,18,23H2,1-3H3;1H2
InChIKeyWMPPEWYVLVMYHU-UHFFFAOYSA-N
MW335.58 g/mol
LogP5.91
Rot. Bonds13

About 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate

1-(2,3-diethylphenyl)dodecan-1-amine;hydrate (PubChem CID 173447961) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate.

Molecular Properties

Compound Name1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
PubChem CID173447961
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
SMILESCCCCCCCCCCCC(N)c1cccc(CC)c1CC.O
InChIInChI=1S/C22H39N.H2O/c1-4-7-8-9-10-11-12-13-14-18-22(23)21-17-15-16-19(5-2)20(21)6-3;/h15-17,22H,4-14,18,23H2,1-3H3;1H2
InChIKeyWMPPEWYVLVMYHU-UHFFFAOYSA-N
XLogP5.91
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 55.91
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-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-(2,3-dipropylphenyl)tetradecan-1-amine
CID 21316150
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
CID 173447782
1-(2,3-diethylphenyl)ethanamine
CID 130066606
1-(2,5-diethylphenyl)decan-1-amine
CID 65448585
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(2-iodo-3-methylphenyl)octan-1-amine
CID 114030076
1-(2,3-dichlorophenyl)undecan-1-amine
CID 115846022
[2-[(1R)-1-aminopentyl]phenyl]methanol
CID 55297220

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate?
The IUPAC name of 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate (CID 173447961) is 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate.
What is the SMILES notation for 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate?
The canonical SMILES for 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate is CCCCCCCCCCCC(N)c1cccc(CC)c1CC.O.
What is the InChIKey of 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate?
The InChIKey is WMPPEWYVLVMYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N.H2O/c1-4-7-8-9-10-11-12-13-14-18-22(23)21-17-15-16-19(5-2)20(21)6-3;/h15-17,22H,4-14,18,23H2,1-3H3;1H2.
What are the key properties of 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate?
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate has a molecular weight of 335.58 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diethylphenyl)dodecan-1-amine;hydrate is sourced from PubChem (CID 173447961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).