3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile

C14H20BrN3 — CID 62910462

IUPAC3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
SMILESCC(N)c1ccc(N(CCC#N)C(C)C)c(Br)c1
InChIInChI=1S/C14H20BrN3/c1-10(2)18(8-4-7-16)14-6-5-12(11(3)17)9-13(14)15/h5-6,9-11H,4,8,17H2,1-3H3
InChIKeyALRNIRSLZNGPPM-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.60
Rot. Bonds5

About 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile

3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile (PubChem CID 62910462) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
PubChem CID62910462
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
SMILESCC(N)c1ccc(N(CCC#N)C(C)C)c(Br)c1
InChIInChI=1S/C14H20BrN3/c1-10(2)18(8-4-7-16)14-6-5-12(11(3)17)9-13(14)15/h5-6,9-11H,4,8,17H2,1-3H3
InChIKeyALRNIRSLZNGPPM-UHFFFAOYSA-N
XLogP3.60
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189362
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940580
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile?
The IUPAC name of 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile (CID 62910462) is 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile?
The canonical SMILES for 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile is CC(N)c1ccc(N(CCC#N)C(C)C)c(Br)c1.
What is the InChIKey of 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile?
The InChIKey is ALRNIRSLZNGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-10(2)18(8-4-7-16)14-6-5-12(11(3)17)9-13(14)15/h5-6,9-11H,4,8,17H2,1-3H3.
What are the key properties of 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile?
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile has a molecular weight of 310.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile is sourced from PubChem (CID 62910462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).