N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride

C15H25ClN6S — CID 6458712

IUPACN,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride
SMILESCCN(CC)c1ccc(CNCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C15H24N6S.ClH/c1-4-21(5-2)14-8-6-13(7-9-14)12-16-10-11-22-15-17-18-19-20(15)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
InChIKeyZQQDXHHLDYKIHD-UHFFFAOYSA-N
MW356.93 g/mol
LogP2.36
Rot. Bonds9

About N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride

N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride (PubChem CID 6458712) has the molecular formula C15H25ClN6S and a molecular weight of 356.93 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride
PubChem CID6458712
Molecular FormulaC15H25ClN6S
Molecular Weight356.93 g/mol
Exact Mass356.15
IUPAC NameN,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride
SMILESCCN(CC)c1ccc(CNCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C15H24N6S.ClH/c1-4-21(5-2)14-8-6-13(7-9-14)12-16-10-11-22-15-17-18-19-20(15)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
InChIKeyZQQDXHHLDYKIHD-UHFFFAOYSA-N
XLogP2.36
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.93
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 2976228
N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
CID 17060165
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53346680
N-[(4-methylsulfanylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2996892
N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060129
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17331783
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292559
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride?
The IUPAC name of N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride (CID 6458712) is N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride is CCN(CC)c1ccc(CNCCSc2nnnn2C)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride?
The InChIKey is ZQQDXHHLDYKIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S.ClH/c1-4-21(5-2)14-8-6-13(7-9-14)12-16-10-11-22-15-17-18-19-20(15)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H.
What are the key properties of N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride?
N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride has a molecular weight of 356.93 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride is sourced from PubChem (CID 6458712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).