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

C14H22ClN5O2S — CID 17060117

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCCSc2nnnn2C)cc1OC.Cl
InChIInChI=1S/C14H21N5O2S.ClH/c1-19-14(16-17-18-19)22-8-4-7-15-10-11-5-6-12(20-2)13(9-11)21-3;/h5-6,9,15H,4,7-8,10H2,1-3H3;1H
InChIKeyRHUOGNSYOAKZJI-UHFFFAOYSA-N
MW359.88 g/mol
LogP1.92
Rot. Bonds9

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

N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17060117) has the molecular formula C14H22ClN5O2S and a molecular weight of 359.88 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17060117
Molecular FormulaC14H22ClN5O2S
Molecular Weight359.88 g/mol
Exact Mass359.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCCSc2nnnn2C)cc1OC.Cl
InChIInChI=1S/C14H21N5O2S.ClH/c1-19-14(16-17-18-19)22-8-4-7-15-10-11-5-6-12(20-2)13(9-11)21-3;/h5-6,9,15H,4,7-8,10H2,1-3H3;1H
InChIKeyRHUOGNSYOAKZJI-UHFFFAOYSA-N
XLogP1.92
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718796
N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060129
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4722402
N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
CID 17060165
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17060117) is N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is COc1ccc(CNCCCSc2nnnn2C)cc1OC.Cl.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is RHUOGNSYOAKZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S.ClH/c1-19-14(16-17-18-19)22-8-4-7-15-10-11-5-6-12(20-2)13(9-11)21-3;/h5-6,9,15H,4,7-8,10H2,1-3H3;1H.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17060117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).