acetic acid;1-(1H-indol-3-yl)butan-2-amine

C14H20N2O2 — CID 8366

IUPACacetic acid;1-(1H-indol-3-yl)butan-2-amine
SMILESCC(=O)O.CCC(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4)
InChIKeyTUQLBJAHRWROHB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.54
Rot. Bonds3

About acetic acid;1-(1H-indol-3-yl)butan-2-amine

acetic acid;1-(1H-indol-3-yl)butan-2-amine (PubChem CID 8366) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is acetic acid;1-(1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Nameacetic acid;1-(1H-indol-3-yl)butan-2-amine
PubChem CID8366
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameacetic acid;1-(1H-indol-3-yl)butan-2-amine
SMILESCC(=O)O.CCC(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4)
InChIKeyTUQLBJAHRWROHB-UHFFFAOYSA-N
XLogP2.54
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Indole-3-Butyric Acid
CID 8617
Indole
CID 798
N,N-Dimethyltryptamine
CID 6089
L-Tryptophan
CID 6305
Skatole
CID 6736
Indole-3-Acetic Acid
CID 802
1H-Indole-3-propanoic acid
CID 3744
Tryptamine
CID 1150
Dl-Tryptophan
CID 1148
D-Tryptophan
CID 9060
Gramine
CID 6890
Tryptophol
CID 10685

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(1H-indol-3-yl)butan-2-amine?
The IUPAC name of acetic acid;1-(1H-indol-3-yl)butan-2-amine (CID 8366) is acetic acid;1-(1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for acetic acid;1-(1H-indol-3-yl)butan-2-amine?
The canonical SMILES for acetic acid;1-(1H-indol-3-yl)butan-2-amine is CC(=O)O.CCC(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of acetic acid;1-(1H-indol-3-yl)butan-2-amine?
The InChIKey is TUQLBJAHRWROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(1H-indol-3-yl)butan-2-amine?
acetic acid;1-(1H-indol-3-yl)butan-2-amine has a molecular weight of 248.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 8366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).