4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine

C13H14BrN — CID 103846474

IUPAC4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCCNC1CCc2c(Br)cccc21
InChIInChI=1S/C13H14BrN/c1-2-3-9-15-13-8-7-10-11(13)5-4-6-12(10)14/h1,4-6,13,15H,3,7-9H2
InChIKeyIPNQBVPRWQJPBR-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.05
Rot. Bonds3

About 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine

4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 103846474) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID103846474
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCCNC1CCc2c(Br)cccc21
InChIInChI=1S/C13H14BrN/c1-2-3-9-15-13-8-7-10-11(13)5-4-6-12(10)14/h1,4-6,13,15H,3,7-9H2
InChIKeyIPNQBVPRWQJPBR-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 63272138
4-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 103910257
N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 63656053
4-bromo-N-pent-4-yn-2-yl-2,3-dihydro-1H-inden-1-amine
CID 103846488
4-bromo-N-(5-methoxypentyl)-2,3-dihydro-1H-inden-1-amine
CID 113336458
methyl 3-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 103917115
4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103910659
3-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 103846439
4-bromo-N-[2-(triazol-1-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 113374920
N-pent-4-ynyl-2,3-dihydro-1H-inden-1-amine
CID 115724846
(1R)-4-bromo-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 97109946
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethanesulfonamide
CID 83067155

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine (CID 103846474) is 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCCNC1CCc2c(Br)cccc21.
What is the InChIKey of 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is IPNQBVPRWQJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN/c1-2-3-9-15-13-8-7-10-11(13)5-4-6-12(10)14/h1,4-6,13,15H,3,7-9H2.
What are the key properties of 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine?
4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 264.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 103846474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).