N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride

C28H52ClN — CID 174782012

IUPACN-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C28H51N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24,29H,4-18,22,25-26H2,1-3H3;1H
InChIKeyVCCHYRXQTRLUAC-UHFFFAOYSA-N
MW438.18 g/mol
LogP9.28
Rot. Bonds20

About N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride

N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride (PubChem CID 174782012) has the molecular formula C28H52ClN and a molecular weight of 438.18 g/mol. Its IUPAC name is N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
PubChem CID174782012
Molecular FormulaC28H52ClN
Molecular Weight438.18 g/mol
Exact Mass437.38
IUPAC NameN-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(C)(C)Cc1ccccc1.Cl
InChIInChI=1S/C28H51N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24,29H,4-18,22,25-26H2,1-3H3;1H
InChIKeyVCCHYRXQTRLUAC-UHFFFAOYSA-N
XLogP9.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.18
LogP ≤ 59.28
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-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
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3-[(2-methyl-1-phenylpropan-2-yl)amino]propan-1-ol
CID 110174091
N-benzyl-2-methyltridecan-2-amine;hydrochloride
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CID 54410414
N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434
N-(1,1-diphenylethyl)pentan-1-amine
CID 67665508
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-(2-methyl-1-phenoxypropan-2-yl)tetradecan-1-amine;hydroiodide
CID 175451990
N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide
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1-(4-methoxyphenyl)-2-methyl-N-(3-phenylpropyl)propan-2-amine
CID 22640922

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride?
The IUPAC name of N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride (CID 174782012) is N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride?
The canonical SMILES for N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCNC(C)(C)Cc1ccccc1.Cl.
What is the InChIKey of N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride?
The InChIKey is VCCHYRXQTRLUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24,29H,4-18,22,25-26H2,1-3H3;1H.
What are the key properties of N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride?
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride has a molecular weight of 438.18 g/mol, XLogP of 9.28, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride is sourced from PubChem (CID 174782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).