3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

C18H21N5O3 — CID 78882875

IUPAC3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cccc(-n3nnnc3C)c2)cc(OC)c1OC
InChIInChI=1S/C18H21N5O3/c1-12-20-21-22-23(12)15-7-5-6-14(10-15)19-11-13-8-16(24-2)18(26-4)17(9-13)25-3/h5-10,19H,11H2,1-4H3
InChIKeyATVNGBAGZAQWDC-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.61
Rot. Bonds7

About 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 78882875) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID78882875
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cccc(-n3nnnc3C)c2)cc(OC)c1OC
InChIInChI=1S/C18H21N5O3/c1-12-20-21-22-23(12)15-7-5-6-14(10-15)19-11-13-8-16(24-2)18(26-4)17(9-13)25-3/h5-10,19H,11H2,1-4H3
InChIKeyATVNGBAGZAQWDC-UHFFFAOYSA-N
XLogP2.61
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78882897
3-(5-methyltetrazol-1-yl)-N-(pyrimidin-5-ylmethyl)aniline
CID 62758600
N-[(1-methylpyrrol-3-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 66398115
N-[(1-tert-butylpyrazol-4-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78887873
3-(5-methyltetrazol-1-yl)-N-prop-2-ynylaniline
CID 63951883
N-[(2-ethylpyrazol-3-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 115762802
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 55680184
N-[(3-methylfuran-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 115744001
N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 43734028
N-[(1-methylimidazol-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 62350456
N-(2-methylbutyl)-3-(5-methyltetrazol-1-yl)aniline
CID 43733948
[3-(5-methyltetrazol-1-yl)phenyl]thiourea
CID 169356763

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (CID 78882875) is 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(CNc2cccc(-n3nnnc3C)c2)cc(OC)c1OC.
What is the InChIKey of 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is ATVNGBAGZAQWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-20-21-22-23(12)15-7-5-6-14(10-15)19-11-13-8-16(24-2)18(26-4)17(9-13)25-3/h5-10,19H,11H2,1-4H3.
What are the key properties of 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 355.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 78882875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).