N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride

C23H48ClN — CID 173339129

IUPACN-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride
SMILESC=CC(C)(C)NCCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C23H47N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(3,4)6-2;/h6,24H,2,5,7-22H2,1,3-4H3;1H
InChIKeyXQIVBTOHEJNDOR-UHFFFAOYSA-N
MW374.10 g/mol
LogP8.22
Rot. Bonds19

About N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride

N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride (PubChem CID 173339129) has the molecular formula C23H48ClN and a molecular weight of 374.10 g/mol. Its IUPAC name is N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride
PubChem CID173339129
Molecular FormulaC23H48ClN
Molecular Weight374.10 g/mol
Exact Mass373.35
IUPAC NameN-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride
SMILESC=CC(C)(C)NCCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C23H47N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(3,4)6-2;/h6,24H,2,5,7-22H2,1,3-4H3;1H
InChIKeyXQIVBTOHEJNDOR-UHFFFAOYSA-N
XLogP8.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.10
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 54219043
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N-tert-butylnonadecan-1-amine
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1-(dodecylamino)ethane-1,1-diol
CID 23198053
N-(2-methylbutan-2-yl)hexadecan-1-amine
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2-methyl-N-(3-trimethoxysilylpropyl)but-3-en-2-amine;hydrochloride
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(Z)-docos-13-enamide;2-methyl-N-propylbut-3-en-2-amine;hydrobromide
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N-(1-chloro-2-methylpropan-2-yl)hexan-1-amine
CID 65026682
N-heptyl-5-methylnonan-5-amine
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CID 4618605

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride?
The IUPAC name of N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride (CID 173339129) is N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride?
The canonical SMILES for N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride is C=CC(C)(C)NCCCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride?
The InChIKey is XQIVBTOHEJNDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(3,4)6-2;/h6,24H,2,5,7-22H2,1,3-4H3;1H.
What are the key properties of N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride?
N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride has a molecular weight of 374.10 g/mol, XLogP of 8.22, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-en-2-yl)octadecan-1-amine;hydrochloride is sourced from PubChem (CID 173339129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).