1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride

C28H52ClN — CID 173450501

IUPAC1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(N)c1cccc(CC)c1CC.Cl
InChIInChI=1S/C28H51N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(29)27-23-21-22-25(5-2)26(27)6-3;/h21-23,28H,4-20,24,29H2,1-3H3;1H
InChIKeyIKKCQWCBSMSBHA-UHFFFAOYSA-N
MW438.18 g/mol
LogP9.49
Rot. Bonds19

About 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride

1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride (PubChem CID 173450501) has the molecular formula C28H52ClN and a molecular weight of 438.18 g/mol. Its IUPAC name is 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride
PubChem CID173450501
Molecular FormulaC28H52ClN
Molecular Weight438.18 g/mol
Exact Mass437.38
IUPAC Name1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(N)c1cccc(CC)c1CC.Cl
InChIInChI=1S/C28H51N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(29)27-23-21-22-25(5-2)26(27)6-3;/h21-23,28H,4-20,24,29H2,1-3H3;1H
InChIKeyIKKCQWCBSMSBHA-UHFFFAOYSA-N
XLogP9.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.18
LogP ≤ 59.49
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)octan-1-amine;hydrochloride
CID 173450788
1-(2,3-diethylphenyl)tetradecan-1-amine
CID 22761428
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
CID 173447961
1-(2,3-dipropylphenyl)tetradecan-1-amine
CID 21316150
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
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
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
CID 173447782
3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride?
The IUPAC name of 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride (CID 173450501) is 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride.
What is the SMILES notation for 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride?
The canonical SMILES for 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCC(N)c1cccc(CC)c1CC.Cl.
What is the InChIKey of 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride?
The InChIKey is IKKCQWCBSMSBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(29)27-23-21-22-25(5-2)26(27)6-3;/h21-23,28H,4-20,24,29H2,1-3H3;1H.
What are the key properties of 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride?
1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride has a molecular weight of 438.18 g/mol, XLogP of 9.49, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride is sourced from PubChem (CID 173450501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).