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

C24H25Cl2N5OS — CID 17333567

IUPACN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccccc1COc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C24H24ClN5OS.ClH/c25-23-10-5-4-7-20(23)18-31-22-13-11-19(12-14-22)17-26-15-6-16-32-24-27-28-29-30(24)21-8-2-1-3-9-21;/h1-5,7-14,26H,6,15-18H2;1H
InChIKeyKEUIEUBWRIUFJC-UHFFFAOYSA-N
MW502.47 g/mol
LogP5.59
Rot. Bonds11

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

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17333567) has the molecular formula C24H25Cl2N5OS and a molecular weight of 502.47 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17333567
Molecular FormulaC24H25Cl2N5OS
Molecular Weight502.47 g/mol
Exact Mass501.12
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCl.Clc1ccccc1COc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C24H24ClN5OS.ClH/c25-23-10-5-4-7-20(23)18-31-22-13-11-19(12-14-22)17-26-15-6-16-32-24-27-28-29-30(24)21-8-2-1-3-9-21;/h1-5,7-14,26H,6,15-18H2;1H
InChIKeyKEUIEUBWRIUFJC-UHFFFAOYSA-N
XLogP5.59
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 55.59
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-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17212523
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529636
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725023
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725055
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17296091
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 29222530
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 35698041

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17333567) is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is Cl.Clc1ccccc1COc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is KEUIEUBWRIUFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS.ClH/c25-23-10-5-4-7-20(23)18-31-22-13-11-19(12-14-22)17-26-15-6-16-32-24-27-28-29-30(24)21-8-2-1-3-9-21;/h1-5,7-14,26H,6,15-18H2;1H.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 502.47 g/mol, XLogP of 5.59, 11 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]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17333567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).