3-ethyl-4-phenyloctadecan-3-amine;hydrochloride

C26H48ClN — CID 173426899

IUPAC3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
SMILESCCCCCCCCCCCCCCC(c1ccccc1)C(N)(CC)CC.Cl
InChIInChI=1S/C26H47N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-25(26(27,5-2)6-3)24-21-18-17-19-22-24;/h17-19,21-22,25H,4-16,20,23,27H2,1-3H3;1H
InChIKeyVBNMBRYMNDWJID-UHFFFAOYSA-N
MW410.13 g/mol
LogP8.80
Rot. Bonds17

About 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride

3-ethyl-4-phenyloctadecan-3-amine;hydrochloride (PubChem CID 173426899) has the molecular formula C26H48ClN and a molecular weight of 410.13 g/mol. Its IUPAC name is 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride.

Molecular Properties

Compound Name3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
PubChem CID173426899
Molecular FormulaC26H48ClN
Molecular Weight410.13 g/mol
Exact Mass409.35
IUPAC Name3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
SMILESCCCCCCCCCCCCCCC(c1ccccc1)C(N)(CC)CC.Cl
InChIInChI=1S/C26H47N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-25(26(27,5-2)6-3)24-21-18-17-19-22-24;/h17-19,21-22,25H,4-16,20,23,27H2,1-3H3;1H
InChIKeyVBNMBRYMNDWJID-UHFFFAOYSA-N
XLogP8.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.13
LogP ≤ 58.80
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

5-phenyl-4-propylpentadecan-4-amine;hydrochloride
CID 173426858
1,1,2-triphenyltetradecan-1-amine
CID 87776795
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
1,1,2-triphenylhexadecylphosphane;hydrochloride
CID 118389380
(1-chloro-1,1-diphenyldocosan-2-yl)benzene
CID 88670042
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-phenyldecan-1-amine
CID 43175860
1-phenylhexan-1-amine;hydrochloride
CID 3033249

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride?
The IUPAC name of 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride (CID 173426899) is 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride.
What is the SMILES notation for 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride?
The canonical SMILES for 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride is CCCCCCCCCCCCCCC(c1ccccc1)C(N)(CC)CC.Cl.
What is the InChIKey of 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride?
The InChIKey is VBNMBRYMNDWJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-25(26(27,5-2)6-3)24-21-18-17-19-22-24;/h17-19,21-22,25H,4-16,20,23,27H2,1-3H3;1H.
What are the key properties of 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride?
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride has a molecular weight of 410.13 g/mol, XLogP of 8.80, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-phenyloctadecan-3-amine;hydrochloride is sourced from PubChem (CID 173426899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).