N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C19H22ClN5OS — CID 15943346

IUPACN-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3
InChIKeyNXRHQNINGABYRC-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.71
Rot. Bonds10

About N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 15943346) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID15943346
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3
InChIKeyNXRHQNINGABYRC-UHFFFAOYSA-N
XLogP3.71
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.71
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-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 15943346) is N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is NXRHQNINGABYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 403.94 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 15943346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).