N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride

C16H28ClN — CID 17331169

IUPACN-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(C)cc1.Cl
InChIInChI=1S/C16H27N.ClH/c1-3-4-5-6-7-8-13-17-14-16-11-9-15(2)10-12-16;/h9-12,17H,3-8,13-14H2,1-2H3;1H
InChIKeyBCDBODXHFPAQBR-UHFFFAOYSA-N
MW269.86 g/mol
LogP4.87
Rot. Bonds9

About N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride

N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride (PubChem CID 17331169) has the molecular formula C16H28ClN and a molecular weight of 269.86 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
PubChem CID17331169
Molecular FormulaC16H28ClN
Molecular Weight269.86 g/mol
Exact Mass269.19
IUPAC NameN-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(C)cc1.Cl
InChIInChI=1S/C16H27N.ClH/c1-3-4-5-6-7-8-13-17-14-16-11-9-15(2)10-12-16;/h9-12,17H,3-8,13-14H2,1-2H3;1H
InChIKeyBCDBODXHFPAQBR-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.86
LogP ≤ 54.87
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-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
4-[(nonadecylamino)methyl]phenol
CID 70039599
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride (CID 17331169) is N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride?
The InChIKey is BCDBODXHFPAQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N.ClH/c1-3-4-5-6-7-8-13-17-14-16-11-9-15(2)10-12-16;/h9-12,17H,3-8,13-14H2,1-2H3;1H.
What are the key properties of N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride?
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride has a molecular weight of 269.86 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17331169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).