N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C14H22ClN5S — CID 17060129

IUPACN-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCCc1ccc(CNCCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C14H21N5S.ClH/c1-3-12-5-7-13(8-6-12)11-15-9-4-10-20-14-16-17-18-19(14)2;/h5-8,15H,3-4,9-11H2,1-2H3;1H
InChIKeyAXWMLFBFUPUYRA-UHFFFAOYSA-N
MW327.89 g/mol
LogP2.47
Rot. Bonds8

About N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17060129) has the molecular formula C14H22ClN5S and a molecular weight of 327.89 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17060129
Molecular FormulaC14H22ClN5S
Molecular Weight327.89 g/mol
Exact Mass327.13
IUPAC NameN-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCCc1ccc(CNCCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C14H21N5S.ClH/c1-3-12-5-7-13(8-6-12)11-15-9-4-10-20-14-16-17-18-19(14)2;/h5-8,15H,3-4,9-11H2,1-2H3;1H
InChIKeyAXWMLFBFUPUYRA-UHFFFAOYSA-N
XLogP2.47
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.89
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
CID 17060165
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
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-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride
CID 6458712
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-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333731

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17060129) is N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is CCc1ccc(CNCCCSc2nnnn2C)cc1.Cl.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is AXWMLFBFUPUYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S.ClH/c1-3-12-5-7-13(8-6-12)11-15-9-4-10-20-14-16-17-18-19(14)2;/h5-8,15H,3-4,9-11H2,1-2H3;1H.
What are the key properties of N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 327.89 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17060129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).