N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C25H25Cl2N5OS — CID 35698041

IUPACN-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCc1ccc(COc2c(Cl)cc(Cl)cc2CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C25H25Cl2N5OS/c1-18-8-10-19(11-9-18)17-33-24-20(14-21(26)15-23(24)27)16-28-12-5-13-34-25-29-30-31-32(25)22-6-3-2-4-7-22/h2-4,6-11,14-15,28H,5,12-13,16-17H2,1H3
InChIKeyPTLPPOZWOCHNNO-UHFFFAOYSA-N
MW514.48 g/mol
LogP6.13
Rot. Bonds11

About N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 35698041) has the molecular formula C25H25Cl2N5OS and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID35698041
Molecular FormulaC25H25Cl2N5OS
Molecular Weight514.48 g/mol
Exact Mass513.12
IUPAC NameN-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCc1ccc(COc2c(Cl)cc(Cl)cc2CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C25H25Cl2N5OS/c1-18-8-10-19(11-9-18)17-33-24-20(14-21(26)15-23(24)27)16-28-12-5-13-34-25-29-30-31-32(25)22-6-3-2-4-7-22/h2-4,6-11,14-15,28H,5,12-13,16-17H2,1H3
InChIKeyPTLPPOZWOCHNNO-UHFFFAOYSA-N
XLogP6.13
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 56.13
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-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725023
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212768
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531543
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725368
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333639
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725364
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66531992
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 35698041) is N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is Cc1ccc(COc2c(Cl)cc(Cl)cc2CNCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is PTLPPOZWOCHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5OS/c1-18-8-10-19(11-9-18)17-33-24-20(14-21(26)15-23(24)27)16-28-12-5-13-34-25-29-30-31-32(25)22-6-3-2-4-7-22/h2-4,6-11,14-15,28H,5,12-13,16-17H2,1H3.
What are the key properties of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 514.48 g/mol, XLogP of 6.13, 11 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-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 35698041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).