N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride

C17H31ClN2 — CID 17293948

IUPACN,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
SMILESCCCCCCNCc1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C17H30N2.ClH/c1-4-7-8-9-14-18-15-16-10-12-17(13-11-16)19(5-2)6-3;/h10-13,18H,4-9,14-15H2,1-3H3;1H
InChIKeyYPICYWYRFMZAGY-UHFFFAOYSA-N
MW298.90 g/mol
LogP4.62
Rot. Bonds10

About N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride

N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride (PubChem CID 17293948) has the molecular formula C17H31ClN2 and a molecular weight of 298.90 g/mol. Its IUPAC name is N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
PubChem CID17293948
Molecular FormulaC17H31ClN2
Molecular Weight298.90 g/mol
Exact Mass298.22
IUPAC NameN,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
SMILESCCCCCCNCc1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C17H30N2.ClH/c1-4-7-8-9-14-18-15-16-10-12-17(13-11-16)19(5-2)6-3;/h10-13,18H,4-9,14-15H2,1-3H3;1H
InChIKeyYPICYWYRFMZAGY-UHFFFAOYSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
N,N-ditert-butyl-4-[(hexylamino)methyl]aniline
CID 54404643
N,N-diethyl-3-[(octadecylamino)methyl]aniline
CID 132514065
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
4-[(3-ethoxypropylamino)methyl]-N,N-diethylaniline
CID 4719418
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
4-[(nonadecylamino)methyl]phenol
CID 70039599
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride?
The IUPAC name of N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride (CID 17293948) is N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride is CCCCCCNCc1ccc(N(CC)CC)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride?
The InChIKey is YPICYWYRFMZAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2.ClH/c1-4-7-8-9-14-18-15-16-10-12-17(13-11-16)19(5-2)6-3;/h10-13,18H,4-9,14-15H2,1-3H3;1H.
What are the key properties of N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride?
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride has a molecular weight of 298.90 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride is sourced from PubChem (CID 17293948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).