2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile

C10H18N2O — CID 65497544

IUPAC2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile
SMILESCC(O)CCNCC1(CC#N)CC1
InChIInChI=1S/C10H18N2O/c1-9(13)2-7-12-8-10(3-4-10)5-6-11/h9,12-13H,2-5,7-8H2,1H3
InChIKeyIGPFXBMHAZTIFT-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.04
Rot. Bonds6

About 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile

2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile (PubChem CID 65497544) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile
PubChem CID65497544
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile
SMILESCC(O)CCNCC1(CC#N)CC1
InChIInChI=1S/C10H18N2O/c1-9(13)2-7-12-8-10(3-4-10)5-6-11/h9,12-13H,2-5,7-8H2,1H3
InChIKeyIGPFXBMHAZTIFT-UHFFFAOYSA-N
XLogP1.04
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile (CID 65497544) is 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile is CC(O)CCNCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile?
The InChIKey is IGPFXBMHAZTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(13)2-7-12-8-10(3-4-10)5-6-11/h9,12-13H,2-5,7-8H2,1H3.
What are the key properties of 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile?
2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile has a molecular weight of 182.27 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxybutylamino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).