4-(3-bromo-1-methylindazol-7-yl)butan-1-amine

C12H16BrN3 — CID 117453259

IUPAC4-(3-bromo-1-methylindazol-7-yl)butan-1-amine
SMILESCn1nc(Br)c2cccc(CCCCN)c21
InChIInChI=1S/C12H16BrN3/c1-16-11-9(5-2-3-8-14)6-4-7-10(11)12(13)15-16/h4,6-7H,2-3,5,8,14H2,1H3
InChIKeyVDTOCRWSSQSAGG-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.62
Rot. Bonds4

About 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine

4-(3-bromo-1-methylindazol-7-yl)butan-1-amine (PubChem CID 117453259) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-1-methylindazol-7-yl)butan-1-amine
PubChem CID117453259
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name4-(3-bromo-1-methylindazol-7-yl)butan-1-amine
SMILESCn1nc(Br)c2cccc(CCCCN)c21
InChIInChI=1S/C12H16BrN3/c1-16-11-9(5-2-3-8-14)6-4-7-10(11)12(13)15-16/h4,6-7H,2-3,5,8,14H2,1H3
InChIKeyVDTOCRWSSQSAGG-UHFFFAOYSA-N
XLogP2.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-1-methylindazol-7-yl)propan-1-ol
CID 117425853
1-(3-bromo-1-methylindazol-7-yl)-N-methylmethanamine
CID 83900931
3-bromo-1-methyl-7-(piperidin-4-ylmethyl)indazole
CID 117493169
8-naphthalen-1-yloctan-1-amine
CID 100987116
2-(3-bromo-1-methylindol-7-yl)ethanamine
CID 83900729
3-(3-methyl-1,2-benzoxazol-7-yl)propan-1-amine
CID 83877468
3-(4-aminobutyl)-2-methoxyphenol
CID 117285526
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
4-isoquinolin-8-ylbutan-1-amine
CID 82577641
4-(3-chloro-2-methylphenyl)butan-1-amine
CID 82282104
3-(3-bromo-2-methylindazol-5-yl)propan-1-amine
CID 84729937
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propan-1-amine
CID 117197311

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine?
The IUPAC name of 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine (CID 117453259) is 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine.
What is the SMILES notation for 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine?
The canonical SMILES for 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine is Cn1nc(Br)c2cccc(CCCCN)c21.
What is the InChIKey of 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine?
The InChIKey is VDTOCRWSSQSAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-16-11-9(5-2-3-8-14)6-4-7-10(11)12(13)15-16/h4,6-7H,2-3,5,8,14H2,1H3.
What are the key properties of 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine?
4-(3-bromo-1-methylindazol-7-yl)butan-1-amine has a molecular weight of 282.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1-methylindazol-7-yl)butan-1-amine is sourced from PubChem (CID 117453259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).