N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine

C21H27N5O2 — CID 4724822

IUPACN-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H27N5O2/c1-5-16(3)22-13-17-8-11-19(20(12-17)27-4)28-14-21-23-24-25-26(21)18-9-6-15(2)7-10-18/h6-12,16,22H,5,13-14H2,1-4H3
InChIKeyIVYRBRLOOMHICA-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.45
Rot. Bonds9

About N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine

N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine (PubChem CID 4724822) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
PubChem CID4724822
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H27N5O2/c1-5-16(3)22-13-17-8-11-19(20(12-17)27-4)28-14-21-23-24-25-26(21)18-9-6-15(2)7-10-18/h6-12,16,22H,5,13-14H2,1-4H3
InChIKeyIVYRBRLOOMHICA-UHFFFAOYSA-N
XLogP3.45
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17333338
1-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17333347
2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17333414
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17333348
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17333385
(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726611
ethyl-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]azanium
CID 8638413
1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727007
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333359
[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
CID 8638419
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine (CID 4724822) is N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine is CCC(C)NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is IVYRBRLOOMHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-16(3)22-13-17-8-11-19(20(12-17)27-4)28-14-21-23-24-25-26(21)18-9-6-15(2)7-10-18/h6-12,16,22H,5,13-14H2,1-4H3.
What are the key properties of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine?
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 381.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 4724822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).