N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C14H21Cl2N5O2S — CID 17157902

IUPACN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1c(CNCCSc2nnnn2C)cc(Cl)cc1OC.Cl
InChIInChI=1S/C14H20ClN5O2S.ClH/c1-4-22-13-10(7-11(15)8-12(13)21-3)9-16-5-6-23-14-17-18-19-20(14)2;/h7-8,16H,4-6,9H2,1-3H3;1H
InChIKeyOPTJDICQKZTBJM-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.57
Rot. Bonds9

About N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17157902) has the molecular formula C14H21Cl2N5O2S and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17157902
Molecular FormulaC14H21Cl2N5O2S
Molecular Weight394.33 g/mol
Exact Mass393.08
IUPAC NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1c(CNCCSc2nnnn2C)cc(Cl)cc1OC.Cl
InChIInChI=1S/C14H20ClN5O2S.ClH/c1-4-22-13-10(7-11(15)8-12(13)21-3)9-16-5-6-23-14-17-18-19-20(14)2;/h7-8,16H,4-6,9H2,1-3H3;1H
InChIKeyOPTJDICQKZTBJM-UHFFFAOYSA-N
XLogP2.57
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.57
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-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719581
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17157921
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718683

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17157902) is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1c(CNCCSc2nnnn2C)cc(Cl)cc1OC.Cl.
What is the InChIKey of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is OPTJDICQKZTBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O2S.ClH/c1-4-22-13-10(7-11(15)8-12(13)21-3)9-16-5-6-23-14-17-18-19-20(14)2;/h7-8,16H,4-6,9H2,1-3H3;1H.
What are the key properties of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 394.33 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17157902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).