N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

C17H18ClN5O2 — CID 17057707

IUPACN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C17H18ClN5O2/c1-11-3-5-12(6-4-11)10-25-16-14(18)7-13(8-15(16)24-2)9-19-17-20-22-23-21-17/h3-8H,9-10H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyXUBFADHMVAAIMA-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.36
Rot. Bonds7

About N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (PubChem CID 17057707) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
PubChem CID17057707
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C17H18ClN5O2/c1-11-3-5-12(6-4-11)10-25-16-14(18)7-13(8-15(16)24-2)9-19-17-20-22-23-21-17/h3-8H,9-10H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyXUBFADHMVAAIMA-UHFFFAOYSA-N
XLogP3.36
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (CID 17057707) is N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The InChIKey is XUBFADHMVAAIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-11-3-5-12(6-4-11)10-25-16-14(18)7-13(8-15(16)24-2)9-19-17-20-22-23-21-17/h3-8H,9-10H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine has a molecular weight of 359.82 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 17057707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).