3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile

C14H21N3S — CID 55021870

IUPAC3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile
SMILESCCC(N)C(c1cccs1)N(CCC#N)C1CC1
InChIInChI=1S/C14H21N3S/c1-2-12(16)14(13-5-3-10-18-13)17(9-4-8-15)11-6-7-11/h3,5,10-12,14H,2,4,6-7,9,16H2,1H3
InChIKeyCZAVXVKQQWZMER-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.90
Rot. Bonds7

About 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile

3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile (PubChem CID 55021870) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile
PubChem CID55021870
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile
SMILESCCC(N)C(c1cccs1)N(CCC#N)C1CC1
InChIInChI=1S/C14H21N3S/c1-2-12(16)14(13-5-3-10-18-13)17(9-4-8-15)11-6-7-11/h3,5,10-12,14H,2,4,6-7,9,16H2,1H3
InChIKeyCZAVXVKQQWZMER-UHFFFAOYSA-N
XLogP2.90
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(cyclopropylmethyl)-1-N-ethyl-1-thiophen-2-ylbutane-1,2-diamine
CID 63955105
2-[(2-amino-1-thiophen-2-ylbutyl)-methylamino]cyclohexan-1-ol
CID 102631633
1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine
CID 78974725
2-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]ethanol
CID 102860245
2-[(2-amino-1-thiophen-2-ylbutyl)-butylamino]ethanol
CID 55022203
1-N-methyl-1-N-(2-propan-2-yloxyethyl)-1-thiophen-2-ylbutane-1,2-diamine
CID 81058853
1-N-cyclopropyl-1-(3-methylphenyl)-1-N-propylbutane-1,2-diamine
CID 55020794
3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol
CID 102859881
1-N-methyl-1-N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylbutane-1,2-diamine
CID 55021873
1-N-(cyclopropylmethyl)-1-N-propyl-1-thiophen-2-ylpropane-1,2-diamine
CID 55021714
1-(4-bromophenyl)-1-N-butyl-1-N-cyclopropylbutane-1,2-diamine
CID 63406377
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-2-ylbutane-1,2-diamine
CID 62978760

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile (CID 55021870) is 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile is CCC(N)C(c1cccs1)N(CCC#N)C1CC1.
What is the InChIKey of 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile?
The InChIKey is CZAVXVKQQWZMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-12(16)14(13-5-3-10-18-13)17(9-4-8-15)11-6-7-11/h3,5,10-12,14H,2,4,6-7,9,16H2,1H3.
What are the key properties of 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile?
3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile has a molecular weight of 263.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1-thiophen-2-ylbutyl)-cyclopropylamino]propanenitrile is sourced from PubChem (CID 55021870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).