N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline

C12H17N5O2 — CID 55231877

IUPACN-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline
SMILESCOC(CNc1ccc(C)c(-n2cnnn2)c1)OC
InChIInChI=1S/C12H17N5O2/c1-9-4-5-10(13-7-12(18-2)19-3)6-11(9)17-8-14-15-16-17/h4-6,8,12-13H,7H2,1-3H3
InChIKeyBATLMQLYPBEJDB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.00
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline

N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline (PubChem CID 55231877) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline
PubChem CID55231877
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC NameN-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline
SMILESCOC(CNc1ccc(C)c(-n2cnnn2)c1)OC
InChIInChI=1S/C12H17N5O2/c1-9-4-5-10(13-7-12(18-2)19-3)6-11(9)17-8-14-15-16-17/h4-6,8,12-13H,7H2,1-3H3
InChIKeyBATLMQLYPBEJDB-UHFFFAOYSA-N
XLogP1.00
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[4-methyl-3-(tetrazol-1-yl)phenyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441751
4-methyl-N-pentyl-3-(tetrazol-1-yl)aniline
CID 43738043
4-methyl-N-(2-phenylethyl)-3-(tetrazol-1-yl)aniline
CID 43738071
[4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]phenyl]methanol
CID 110006499
4-methyl-N-(pyrimidin-5-ylmethyl)-3-(tetrazol-1-yl)aniline
CID 62760471
2-methyl-3-[4-methyl-3-(tetrazol-1-yl)anilino]butan-2-ol
CID 65338038
4-methyl-3-(tetrazol-1-yl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62758879
ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
CID 50776937
3-chloro-2-methyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 62728665
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 82835839
N-[(5-chlorofuran-2-yl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
CID 60780934
N-[(1-ethylimidazol-2-yl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
CID 62351165

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline (CID 55231877) is N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline is COC(CNc1ccc(C)c(-n2cnnn2)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline?
The InChIKey is BATLMQLYPBEJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-9-4-5-10(13-7-12(18-2)19-3)6-11(9)17-8-14-15-16-17/h4-6,8,12-13H,7H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline?
N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline has a molecular weight of 263.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline is sourced from PubChem (CID 55231877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).