N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C13H17Cl2N5OS — CID 4719581

IUPACN-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C
InChIInChI=1S/C13H17Cl2N5OS/c1-3-21-12-9(6-10(14)7-11(12)15)8-16-4-5-22-13-17-18-19-20(13)2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyIRQNLENRGANOQU-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.80
Rot. Bonds8

About N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4719581) has the molecular formula C13H17Cl2N5OS and a molecular weight of 362.29 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4719581
Molecular FormulaC13H17Cl2N5OS
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C
InChIInChI=1S/C13H17Cl2N5OS/c1-3-21-12-9(6-10(14)7-11(12)15)8-16-4-5-22-13-17-18-19-20(13)2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyIRQNLENRGANOQU-UHFFFAOYSA-N
XLogP2.80
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17157902
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
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-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718131
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66531779
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292559
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 2976228
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53346680

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4719581) is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is CCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C.
What is the InChIKey of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is IRQNLENRGANOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N5OS/c1-3-21-12-9(6-10(14)7-11(12)15)8-16-4-5-22-13-17-18-19-20(13)2/h6-7,16H,3-5,8H2,1-2H3.
What are the key properties of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 362.29 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4719581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).