3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile

C13H25N3O — CID 115475121

IUPAC3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile
SMILESCC(C)(C)NCC(O)CN(CCC#N)C1CC1
InChIInChI=1S/C13H25N3O/c1-13(2,3)15-9-12(17)10-16(8-4-7-14)11-5-6-11/h11-12,15,17H,4-6,8-10H2,1-3H3
InChIKeyKRGXPHUQKUQUTG-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.11
Rot. Bonds7

About 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile

3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile (PubChem CID 115475121) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile
PubChem CID115475121
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile
SMILESCC(C)(C)NCC(O)CN(CCC#N)C1CC1
InChIInChI=1S/C13H25N3O/c1-13(2,3)15-9-12(17)10-16(8-4-7-14)11-5-6-11/h11-12,15,17H,4-6,8-10H2,1-3H3
InChIKeyKRGXPHUQKUQUTG-UHFFFAOYSA-N
XLogP1.11
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(tert-butylamino)-3-[cyclopropyl(2-methoxyethyl)amino]propan-2-ol
CID 115475087
3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile
CID 112561465
3-[cyclopropyl(2,2-diethoxyethyl)amino]propanenitrile
CID 63619038
3-[(4-aminocyclohexyl)-(2-methylpropyl)amino]propanenitrile
CID 79468498
1-(tert-butylamino)-3-[(4-ethylcyclohexyl)-methylamino]propan-2-ol
CID 115475082
1-(tert-butylamino)-3-[cyclopropylmethyl(propyl)amino]propan-2-ol
CID 115475061
3-[cyclopropyl-(2-hydroxy-2-phenylethyl)amino]propanenitrile
CID 55135554
1-(tert-butylamino)-3-[methyl(oxan-4-yl)amino]propan-2-ol
CID 115474949
1-[cyclopropyl(propyl)amino]-3-(propylamino)propan-2-ol
CID 43270304
3-[ethyl-(4-methylcyclohexyl)amino]propanenitrile
CID 62048384
1-(cyclopropylamino)-3-[cyclopropyl(3-methylbutyl)amino]propan-2-ol
CID 78974043
3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile
CID 114762152

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile (CID 115475121) is 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile is CC(C)(C)NCC(O)CN(CCC#N)C1CC1.
What is the InChIKey of 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile?
The InChIKey is KRGXPHUQKUQUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-13(2,3)15-9-12(17)10-16(8-4-7-14)11-5-6-11/h11-12,15,17H,4-6,8-10H2,1-3H3.
What are the key properties of 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile?
3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile has a molecular weight of 239.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(tert-butylamino)-2-hydroxypropyl]-cyclopropylamino]propanenitrile is sourced from PubChem (CID 115475121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).