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

C21H26ClN5O2 — CID 66540944

IUPACN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
SMILESCCCn1nnnc1NCc1cc(OCC)c(OCc2cccc(C)c2)cc1Cl
InChIInChI=1S/C21H26ClN5O2/c1-4-9-27-21(24-25-26-27)23-13-17-11-19(28-5-2)20(12-18(17)22)29-14-16-8-6-7-15(3)10-16/h6-8,10-12H,4-5,9,13-14H2,1-3H3,(H,23,24,26)
InChIKeyNINLZJCZFJTRIX-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.63
Rot. Bonds10

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

N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine (PubChem CID 66540944) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
PubChem CID66540944
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
SMILESCCCn1nnnc1NCc1cc(OCC)c(OCc2cccc(C)c2)cc1Cl
InChIInChI=1S/C21H26ClN5O2/c1-4-9-27-21(24-25-26-27)23-13-17-11-19(28-5-2)20(12-18(17)22)29-14-16-8-6-7-15(3)10-16/h6-8,10-12H,4-5,9,13-14H2,1-3H3,(H,23,24,26)
InChIKeyNINLZJCZFJTRIX-UHFFFAOYSA-N
XLogP4.63
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-methyltetrazol-5-amine
CID 66540942
1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66540004
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
CID 66540920
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540746
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-ethyltetrazol-5-amine
CID 66540391
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541765
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 66542535
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543195

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine (CID 66540944) is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine is CCCn1nnnc1NCc1cc(OCC)c(OCc2cccc(C)c2)cc1Cl.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine?
The InChIKey is NINLZJCZFJTRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-4-9-27-21(24-25-26-27)23-13-17-11-19(28-5-2)20(12-18(17)22)29-14-16-8-6-7-15(3)10-16/h6-8,10-12H,4-5,9,13-14H2,1-3H3,(H,23,24,26).
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine?
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine has a molecular weight of 415.93 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine is sourced from PubChem (CID 66540944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).