3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline

C12H18N6 — CID 82228486

IUPAC3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
SMILESCN(C)CCCn1nnnc1-c1cccc(N)c1
InChIInChI=1S/C12H18N6/c1-17(2)7-4-8-18-12(14-15-16-18)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3
InChIKeyIVGHQDJKPSEPFO-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.87
Rot. Bonds5

About 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline

3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline (PubChem CID 82228486) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
PubChem CID82228486
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
SMILESCN(C)CCCn1nnnc1-c1cccc(N)c1
InChIInChI=1S/C12H18N6/c1-17(2)7-4-8-18-12(14-15-16-18)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3
InChIKeyIVGHQDJKPSEPFO-UHFFFAOYSA-N
XLogP0.87
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]-2-methylaniline
CID 82228499
3-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]aniline
CID 82228482
3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
CID 114109267
3-[1-[(1-methylcyclopentyl)methyl]tetrazol-5-yl]aniline
CID 63829431
5-(1-butyltetrazol-5-yl)benzene-1,3-diamine
CID 61352271
3-[5-(3-bromophenyl)tetrazol-1-yl]propan-1-amine
CID 61373336
3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410113
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
3-(1-butyltetrazol-5-yl)-5-methylaniline
CID 113396325
3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 104765247
5-(1-butyltetrazol-5-yl)-2-methylaniline
CID 61351684
3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119163

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline (CID 82228486) is 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline is CN(C)CCCn1nnnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline?
The InChIKey is IVGHQDJKPSEPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-17(2)7-4-8-18-12(14-15-16-18)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3.
What are the key properties of 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline?
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline has a molecular weight of 246.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 82228486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).