3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile

C15H22BrN3 — CID 55015549

IUPAC3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile
SMILESCCC(N)C(c1ccc(Br)cc1)N(CC)CCC#N
InChIInChI=1S/C15H22BrN3/c1-3-14(18)15(19(4-2)11-5-10-17)12-6-8-13(16)9-7-12/h6-9,14-15H,3-5,11,18H2,1-2H3
InChIKeyNYPUYUSJTVOXFA-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.46
Rot. Bonds7

About 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile

3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile (PubChem CID 55015549) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile
PubChem CID55015549
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile
SMILESCCC(N)C(c1ccc(Br)cc1)N(CC)CCC#N
InChIInChI=1S/C15H22BrN3/c1-3-14(18)15(19(4-2)11-5-10-17)12-6-8-13(16)9-7-12/h6-9,14-15H,3-5,11,18H2,1-2H3
InChIKeyNYPUYUSJTVOXFA-UHFFFAOYSA-N
XLogP3.46
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile
CID 55019174
1-(4-bromophenyl)-1-N-(cyclopropylmethyl)-1-N-propylbutane-1,2-diamine
CID 63406372
1-(4-bromophenyl)-1-N-ethyl-1-N-propylpropane-1,2-diamine
CID 55015975
2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile
CID 55015279
1-(4-bromophenyl)-1-N-butyl-1-N-ethylpropane-1,2-diamine
CID 55015637
3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
CID 55016365
1-(4-bromophenyl)-1-N-butyl-1-N-cyclopropylbutane-1,2-diamine
CID 63406377
1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine
CID 63696821
1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile
CID 55157541
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
1-(4-bromophenyl)-1-N-ethyl-1-N-propan-2-ylpropane-1,2-diamine
CID 55015880
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile (CID 55015549) is 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile is CCC(N)C(c1ccc(Br)cc1)N(CC)CCC#N.
What is the InChIKey of 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile?
The InChIKey is NYPUYUSJTVOXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-3-14(18)15(19(4-2)11-5-10-17)12-6-8-13(16)9-7-12/h6-9,14-15H,3-5,11,18H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile?
3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile has a molecular weight of 324.27 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile is sourced from PubChem (CID 55015549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).