3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline

C13H17N5 — CID 114109267

IUPAC3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
SMILESCC1(C)CC1Cn1nnnc1-c1cccc(N)c1
InChIInChI=1S/C13H17N5/c1-13(2)7-10(13)8-18-12(15-16-17-18)9-4-3-5-11(14)6-9/h3-6,10H,7-8,14H2,1-2H3
InChIKeyGXQGMJRUBGWZRN-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.97
Rot. Bonds3

About 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline

3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline (PubChem CID 114109267) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
PubChem CID114109267
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
SMILESCC1(C)CC1Cn1nnnc1-c1cccc(N)c1
InChIInChI=1S/C13H17N5/c1-13(2)7-10(13)8-18-12(15-16-17-18)9-4-3-5-11(14)6-9/h3-6,10H,7-8,14H2,1-2H3
InChIKeyGXQGMJRUBGWZRN-UHFFFAOYSA-N
XLogP1.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(1-methylcyclopentyl)methyl]tetrazol-5-yl]aniline
CID 63829431
3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351622
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486
3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 104765247
3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410113
5-[1-[(4-methylcyclohexyl)methyl]tetrazol-5-yl]benzene-1,3-diamine
CID 63243468
3-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]aniline
CID 82228482
2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline
CID 79359804
3-(1-cyclohexyltetrazol-5-yl)aniline
CID 61351420
3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119163
2-bromo-5-[1-[(3-methylcyclopentyl)methyl]tetrazol-5-yl]aniline
CID 107415099
3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline (CID 114109267) is 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline is CC1(C)CC1Cn1nnnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is GXQGMJRUBGWZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-13(2)7-10(13)8-18-12(15-16-17-18)9-4-3-5-11(14)6-9/h3-6,10H,7-8,14H2,1-2H3.
What are the key properties of 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline has a molecular weight of 243.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 114109267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).