2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile

C13H22N2O2 — CID 63054921

IUPAC2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile
SMILESN#CC(CCOCC1CCOCC1)NC1CC1
InChIInChI=1S/C13H22N2O2/c14-9-13(15-12-1-2-12)5-8-17-10-11-3-6-16-7-4-11/h11-13,15H,1-8,10H2
InChIKeyVFDNXMDVLPQHPP-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.46
Rot. Bonds7

About 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile

2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile (PubChem CID 63054921) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile
PubChem CID63054921
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile
SMILESN#CC(CCOCC1CCOCC1)NC1CC1
InChIInChI=1S/C13H22N2O2/c14-9-13(15-12-1-2-12)5-8-17-10-11-3-6-16-7-4-11/h11-13,15H,1-8,10H2
InChIKeyVFDNXMDVLPQHPP-UHFFFAOYSA-N
XLogP1.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-3-(oxan-4-ylmethoxy)propanenitrile
CID 62383789
2-(cyclopropylamino)-4-(oxan-2-ylmethoxy)butanenitrile
CID 63029177
2-amino-4-(oxan-4-ylmethoxy)butanenitrile
CID 63055278
4-(oxolan-3-ylmethoxy)-2-(propan-2-ylamino)butanenitrile
CID 63055439
3-(cyclopentylmethoxy)-2-(cyclopropylamino)propanenitrile
CID 66321820
4-cyclopentyloxy-2-(cyclopropylamino)butanenitrile
CID 63030163
2-(cyclopropylamino)-3-(oxolan-3-yloxy)propanenitrile
CID 63557093
4-[bis(2-ethoxyethyl)amino]-2-(cyclopropylamino)butanenitrile
CID 82961124
2-(ethylamino)-4-[(3-methylcyclohexyl)methoxy]butanenitrile
CID 114197268
6-(oxan-4-ylmethoxy)hexan-2-amine
CID 62382428
4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
CID 63055085
2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
CID 116692967

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile (CID 63054921) is 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile is N#CC(CCOCC1CCOCC1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile?
The InChIKey is VFDNXMDVLPQHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c14-9-13(15-12-1-2-12)5-8-17-10-11-3-6-16-7-4-11/h11-13,15H,1-8,10H2.
What are the key properties of 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile?
2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile has a molecular weight of 238.33 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile is sourced from PubChem (CID 63054921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).