N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline

C14H13BrN6 — CID 115938074

IUPACN-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
SMILESCc1ccc(NCc2cccc(Br)n2)cc1-n1cnnn1
InChIInChI=1S/C14H13BrN6/c1-10-5-6-11(7-13(10)21-9-17-19-20-21)16-8-12-3-2-4-14(15)18-12/h2-7,9,16H,8H2,1H3
InChIKeyQAGGAQOLDGIYCF-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.74
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline

N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline (PubChem CID 115938074) has the molecular formula C14H13BrN6 and a molecular weight of 345.20 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
PubChem CID115938074
Molecular FormulaC14H13BrN6
Molecular Weight345.20 g/mol
Exact Mass344.04
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
SMILESCc1ccc(NCc2cccc(Br)n2)cc1-n1cnnn1
InChIInChI=1S/C14H13BrN6/c1-10-5-6-11(7-13(10)21-9-17-19-20-21)16-8-12-3-2-4-14(15)18-12/h2-7,9,16H,8H2,1H3
InChIKeyQAGGAQOLDGIYCF-UHFFFAOYSA-N
XLogP2.74
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
CID 112582027
[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
4-methyl-N-(2-phenylethyl)-3-(tetrazol-1-yl)aniline
CID 43738071
4-methyl-3-(tetrazol-1-yl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62758879
4-methyl-N-pentyl-3-(tetrazol-1-yl)aniline
CID 43738043
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
N-(2,2-dimethoxyethyl)-4-methyl-3-(tetrazol-1-yl)aniline
CID 55231877
3-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 56795594
3-methyl-N-[(1-methyltriazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62756138
N'-[4-methyl-3-(tetrazol-1-yl)phenyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441751

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline (CID 115938074) is N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline is Cc1ccc(NCc2cccc(Br)n2)cc1-n1cnnn1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline?
The InChIKey is QAGGAQOLDGIYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6/c1-10-5-6-11(7-13(10)21-9-17-19-20-21)16-8-12-3-2-4-14(15)18-12/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline?
N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline has a molecular weight of 345.20 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline is sourced from PubChem (CID 115938074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).