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

C19H21Cl2N5OS — CID 4725132

IUPACN-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N5OS/c1-26-19(23-24-25-26)28-10-4-9-22-12-14-5-2-3-6-18(14)27-13-15-7-8-16(20)11-17(15)21/h2-3,5-8,11,22H,4,9-10,12-13H2,1H3
InChIKeyMMSUZZRYUDTKAO-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.37
Rot. Bonds10

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

N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 4725132) has the molecular formula C19H21Cl2N5OS and a molecular weight of 438.38 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID4725132
Molecular FormulaC19H21Cl2N5OS
Molecular Weight438.38 g/mol
Exact Mass437.08
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N5OS/c1-26-19(23-24-25-26)28-10-4-9-22-12-14-5-2-3-6-18(14)27-13-15-7-8-16(20)11-17(15)21/h2-3,5-8,11,22H,4,9-10,12-13H2,1H3
InChIKeyMMSUZZRYUDTKAO-UHFFFAOYSA-N
XLogP4.37
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.37
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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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718131
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725189
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725145
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529610
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292559
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66529335

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 4725132) is N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is MMSUZZRYUDTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5OS/c1-26-19(23-24-25-26)28-10-4-9-22-12-14-5-2-3-6-18(14)27-13-15-7-8-16(20)11-17(15)21/h2-3,5-8,11,22H,4,9-10,12-13H2,1H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 438.38 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 4725132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).