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

C18H33ClN2 — CID 17293965

IUPACN,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
SMILESCCCCCCCNCc1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C18H32N2.ClH/c1-4-7-8-9-10-15-19-16-17-11-13-18(14-12-17)20(5-2)6-3;/h11-14,19H,4-10,15-16H2,1-3H3;1H
InChIKeySSGXNHRLJSISNE-UHFFFAOYSA-N
MW312.93 g/mol
LogP5.01
Rot. Bonds11

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

N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride (PubChem CID 17293965) has the molecular formula C18H33ClN2 and a molecular weight of 312.93 g/mol. Its IUPAC name is N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
PubChem CID17293965
Molecular FormulaC18H33ClN2
Molecular Weight312.93 g/mol
Exact Mass312.23
IUPAC NameN,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
SMILESCCCCCCCNCc1ccc(N(CC)CC)cc1.Cl
InChIInChI=1S/C18H32N2.ClH/c1-4-7-8-9-10-15-19-16-17-11-13-18(14-12-17)20(5-2)6-3;/h11-14,19H,4-10,15-16H2,1-3H3;1H
InChIKeySSGXNHRLJSISNE-UHFFFAOYSA-N
XLogP5.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.93
LogP ≤ 55.01
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-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
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,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
4-[(nonadecylamino)methyl]phenol
CID 70039599

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride?
The IUPAC name of N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride (CID 17293965) is N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride is CCCCCCCNCc1ccc(N(CC)CC)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride?
The InChIKey is SSGXNHRLJSISNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2.ClH/c1-4-7-8-9-10-15-19-16-17-11-13-18(14-12-17)20(5-2)6-3;/h11-14,19H,4-10,15-16H2,1-3H3;1H.
What are the key properties of N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride?
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride has a molecular weight of 312.93 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride is sourced from PubChem (CID 17293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).