N-(1-phenylethyl)octadecan-1-amine;hydrochloride

C26H48ClN — CID 173151807

IUPACN-(1-phenylethyl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(C)c1ccccc1.Cl
InChIInChI=1S/C26H47N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-25(2)26-22-19-18-20-23-26;/h18-20,22-23,25,27H,3-17,21,24H2,1-2H3;1H
InChIKeyKHHMULODLIXSIL-UHFFFAOYSA-N
MW410.13 g/mol
LogP9.02
Rot. Bonds19

About N-(1-phenylethyl)octadecan-1-amine;hydrochloride

N-(1-phenylethyl)octadecan-1-amine;hydrochloride (PubChem CID 173151807) has the molecular formula C26H48ClN and a molecular weight of 410.13 g/mol. Its IUPAC name is N-(1-phenylethyl)octadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-phenylethyl)octadecan-1-amine;hydrochloride
PubChem CID173151807
Molecular FormulaC26H48ClN
Molecular Weight410.13 g/mol
Exact Mass409.35
IUPAC NameN-(1-phenylethyl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(C)c1ccccc1.Cl
InChIInChI=1S/C26H47N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-25(2)26-22-19-18-20-23-26;/h18-20,22-23,25,27H,3-17,21,24H2,1-2H3;1H
InChIKeyKHHMULODLIXSIL-UHFFFAOYSA-N
XLogP9.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.13
LogP ≤ 59.02
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

N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-benzhydrylhexan-1-amine;hydrochloride
CID 173426900
N-benzhydryldecan-1-amine;hydrochloride
CID 173427301
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-benzhydryldecan-1-amine
CID 57251579
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
The IUPAC name of N-(1-phenylethyl)octadecan-1-amine;hydrochloride (CID 173151807) is N-(1-phenylethyl)octadecan-1-amine;hydrochloride.
What is the SMILES notation for N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
The canonical SMILES for N-(1-phenylethyl)octadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCNC(C)c1ccccc1.Cl.
What is the InChIKey of N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
The InChIKey is KHHMULODLIXSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-25(2)26-22-19-18-20-23-26;/h18-20,22-23,25,27H,3-17,21,24H2,1-2H3;1H.
What are the key properties of N-(1-phenylethyl)octadecan-1-amine;hydrochloride?
N-(1-phenylethyl)octadecan-1-amine;hydrochloride has a molecular weight of 410.13 g/mol, XLogP of 9.02, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)octadecan-1-amine;hydrochloride is sourced from PubChem (CID 173151807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).