N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride

C35H66ClNO — CID 171669194

IUPACN-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNCc1ccccc1OCCCCCCCCCC.Cl
InChIInChI=1S/C35H65NO.ClH/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-27-31-36-33-34-29-25-26-30-35(34)37-32-28-24-22-12-10-8-6-4-2;/h25-26,29-30,36H,3-24,27-28,31-33H2,1-2H3;1H
InChIKeyGKXPTFMAZMHAQY-UHFFFAOYSA-N
MW552.37 g/mol
LogP11.98
Rot. Bonds29

About N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride

N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride (PubChem CID 171669194) has the molecular formula C35H66ClNO and a molecular weight of 552.37 g/mol. Its IUPAC name is N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
PubChem CID171669194
Molecular FormulaC35H66ClNO
Molecular Weight552.37 g/mol
Exact Mass551.48
IUPAC NameN-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNCc1ccccc1OCCCCCCCCCC.Cl
InChIInChI=1S/C35H65NO.ClH/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-27-31-36-33-34-29-25-26-30-35(34)37-32-28-24-22-12-10-8-6-4-2;/h25-26,29-30,36H,3-24,27-28,31-33H2,1-2H3;1H
InChIKeyGKXPTFMAZMHAQY-UHFFFAOYSA-N
XLogP11.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
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CID 54807880
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808
N-[[2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797439
N-[(2-ethoxyphenyl)methyl]hexan-1-amine
CID 4716807
2-methoxy-N-[(2-octoxyphenyl)methyl]ethanamine
CID 63485820
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798
N-[(2-phenylmethoxyphenyl)methyl]octan-1-amine
CID 4722697
1-(2-methylphenyl)-N-[(2-pentoxyphenyl)methyl]methanamine
CID 54803563
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
1-cyclopropyl-N-[(2-hexoxyphenyl)methyl]methanamine
CID 54805002
1-[(2-heptoxyphenyl)methylamino]propan-2-ol
CID 54849266

Frequently Asked Questions

What is the IUPAC name of N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride?
The IUPAC name of N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride (CID 171669194) is N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCNCc1ccccc1OCCCCCCCCCC.Cl.
What is the InChIKey of N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride?
The InChIKey is GKXPTFMAZMHAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65NO.ClH/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-27-31-36-33-34-29-25-26-30-35(34)37-32-28-24-22-12-10-8-6-4-2;/h25-26,29-30,36H,3-24,27-28,31-33H2,1-2H3;1H.
What are the key properties of N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride?
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride has a molecular weight of 552.37 g/mol, XLogP of 11.98, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride is sourced from PubChem (CID 171669194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).