N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine

C20H22ClN5O2 — CID 66540004

IUPACN-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OC)c(OCc2cccc(C)c2)cc1Cl
InChIInChI=1S/C20H22ClN5O2/c1-4-8-26-20(23-24-25-26)22-12-16-10-18(27-3)19(11-17(16)21)28-13-15-7-5-6-14(2)9-15/h4-7,9-11H,1,8,12-13H2,2-3H3,(H,22,23,25)
InChIKeyJTDNRTQBEAQPPB-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.02
Rot. Bonds9

About N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine

N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine (PubChem CID 66540004) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
PubChem CID66540004
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC NameN-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OC)c(OCc2cccc(C)c2)cc1Cl
InChIInChI=1S/C20H22ClN5O2/c1-4-8-26-20(23-24-25-26)22-12-16-10-18(27-3)19(11-17(16)21)28-13-15-7-5-6-14(2)9-15/h4-7,9-11H,1,8,12-13H2,2-3H3,(H,22,23,25)
InChIKeyJTDNRTQBEAQPPB-UHFFFAOYSA-N
XLogP4.02
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542535
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66539665
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542866
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 66540944
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-methyltetrazol-5-amine
CID 66540942
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541765
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-ethyltetrazol-5-amine
CID 66540391
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66529796
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541849
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541589
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726583
1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine (CID 66540004) is N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine is C=CCn1nnnc1NCc1cc(OC)c(OCc2cccc(C)c2)cc1Cl.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
The InChIKey is JTDNRTQBEAQPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-4-8-26-20(23-24-25-26)22-12-16-10-18(27-3)19(11-17(16)21)28-13-15-7-5-6-14(2)9-15/h4-7,9-11H,1,8,12-13H2,2-3H3,(H,22,23,25).
What are the key properties of N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine?
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine has a molecular weight of 399.88 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine is sourced from PubChem (CID 66540004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).