2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine

C14H19BrN2O2 — CID 175464144

IUPAC2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine
SMILESCCC(Br)C(=O)O.NCCc1c[nH]c2ccccc12
InChIInChI=1S/C10H12N2.C4H7BrO2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-3(5)4(6)7/h1-4,7,12H,5-6,11H2;3H,2H2,1H3,(H,6,7)
InChIKeyMTQRPFYYFXQYSW-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.91
Rot. Bonds4

About 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine

2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine (PubChem CID 175464144) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Name2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine
PubChem CID175464144
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine
SMILESCCC(Br)C(=O)O.NCCc1c[nH]c2ccccc12
InChIInChI=1S/C10H12N2.C4H7BrO2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-3(5)4(6)7/h1-4,7,12H,5-6,11H2;3H,2H2,1H3,(H,6,7)
InChIKeyMTQRPFYYFXQYSW-UHFFFAOYSA-N
XLogP2.91
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
2-(1H-indol-3-yl)ethanamine;methyl hypoiodite
CID 143451156
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid
CID 160676695
3-ethyl-1H-indole;methanamine
CID 142222050
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465

Frequently Asked Questions

What is the IUPAC name of 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine?
The IUPAC name of 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine (CID 175464144) is 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine is CCC(Br)C(=O)O.NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine?
The InChIKey is MTQRPFYYFXQYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C4H7BrO2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-3(5)4(6)7/h1-4,7,12H,5-6,11H2;3H,2H2,1H3,(H,6,7).
What are the key properties of 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine?
2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine has a molecular weight of 327.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 175464144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).