N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C18H20ClN5OS — CID 4718156

IUPACN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C18H20ClN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-6-8-16(9-7-14)25-13-15-4-2-3-5-17(15)19/h2-9,20H,10-13H2,1H3
InChIKeyPZAROBHIXXAXDU-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.32
Rot. Bonds9

About N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718156) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718156
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C18H20ClN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-6-8-16(9-7-14)25-13-15-4-2-3-5-17(15)19/h2-9,20H,10-13H2,1H3
InChIKeyPZAROBHIXXAXDU-UHFFFAOYSA-N
XLogP3.32
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718156) is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is Cn1nnnc1SCCNCc1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is PZAROBHIXXAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-6-8-16(9-7-14)25-13-15-4-2-3-5-17(15)19/h2-9,20H,10-13H2,1H3.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 389.91 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).