1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine

C20H23ClFN5O2 — CID 4725635

IUPAC1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine
SMILESCCCCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C20H23ClFN5O2/c1-3-4-9-27-20(24-25-26-27)23-12-14-5-8-18(19(10-14)28-2)29-13-15-6-7-16(22)11-17(15)21/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,24,26)
InChIKeySUPRKSHVXSHYSA-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.47
Rot. Bonds10

About 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine

1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine (PubChem CID 4725635) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine
PubChem CID4725635
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine
SMILESCCCCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C20H23ClFN5O2/c1-3-4-9-27-20(24-25-26-27)23-12-14-5-8-18(19(10-14)28-2)29-13-15-6-7-16(22)11-17(15)21/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,24,26)
InChIKeySUPRKSHVXSHYSA-UHFFFAOYSA-N
XLogP4.47
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine with MolForge

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Related Compounds

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 4725617
1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
CID 66540920
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 4725619
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 4727254
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 66540383
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
2-[4-[[(1-butyltetrazol-5-yl)amino]methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4726595
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66541744
1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine?
The IUPAC name of 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine (CID 4725635) is 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine?
The canonical SMILES for 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine is CCCCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1.
What is the InChIKey of 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine?
The InChIKey is SUPRKSHVXSHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c1-3-4-9-27-20(24-25-26-27)23-12-14-5-8-18(19(10-14)28-2)29-13-15-6-7-16(22)11-17(15)21/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine?
1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine has a molecular weight of 419.89 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 4725635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).