2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide

C13H20BrN3O — CID 114879596

IUPAC2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide
SMILESCCCCN(CC(N)=O)c1cccc(Br)c1CN
InChIInChI=1S/C13H20BrN3O/c1-2-3-7-17(9-13(16)18)12-6-4-5-11(14)10(12)8-15/h4-6H,2-3,7-9,15H2,1H3,(H2,16,18)
InChIKeyWJOHEFUASBJPOQ-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.00
Rot. Bonds7

About 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide

2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide (PubChem CID 114879596) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide
PubChem CID114879596
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide
SMILESCCCCN(CC(N)=O)c1cccc(Br)c1CN
InChIInChI=1S/C13H20BrN3O/c1-2-3-7-17(9-13(16)18)12-6-4-5-11(14)10(12)8-15/h4-6H,2-3,7-9,15H2,1H3,(H2,16,18)
InChIKeyWJOHEFUASBJPOQ-UHFFFAOYSA-N
XLogP2.00
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-3-bromo-N-butyl-N-ethylaniline
CID 114879435
2-[N-butyl-2-(hydroxymethyl)anilino]acetamide
CID 55003388
2-[2-(aminomethyl)-3-bromo-N-ethylanilino]-N-propan-2-ylacetamide
CID 114879565
ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
CID 115545550
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
2-[[6-(aminomethyl)-3-pyridinyl]-butylamino]acetamide
CID 115486965
2-[butyl(pyrimidin-2-yl)amino]acetamide
CID 84590934
2-(4-amino-N-butyl-2-methylanilino)acetamide
CID 55002760
2-[[4-(aminomethyl)pyridazin-3-yl]-butylamino]acetamide
CID 80508966
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide?
The IUPAC name of 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide (CID 114879596) is 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide?
The canonical SMILES for 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide is CCCCN(CC(N)=O)c1cccc(Br)c1CN.
What is the InChIKey of 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide?
The InChIKey is WJOHEFUASBJPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-2-3-7-17(9-13(16)18)12-6-4-5-11(14)10(12)8-15/h4-6H,2-3,7-9,15H2,1H3,(H2,16,18).
What are the key properties of 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide?
2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide has a molecular weight of 314.23 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide is sourced from PubChem (CID 114879596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).