2-(3-butoxypropylamino)acetonitrile

C9H18N2O — CID 115577389

IUPAC2-(3-butoxypropylamino)acetonitrile
SMILESCCCCOCCCNCC#N
InChIInChI=1S/C9H18N2O/c1-2-3-8-12-9-4-6-11-7-5-10/h11H,2-4,6-9H2,1H3
InChIKeyPYFWNFJQQGZNOB-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.31
Rot. Bonds8

About 2-(3-butoxypropylamino)acetonitrile

2-(3-butoxypropylamino)acetonitrile (PubChem CID 115577389) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 2-(3-butoxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-butoxypropylamino)acetonitrile
PubChem CID115577389
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name2-(3-butoxypropylamino)acetonitrile
SMILESCCCCOCCCNCC#N
InChIInChI=1S/C9H18N2O/c1-2-3-8-12-9-4-6-11-7-5-10/h11H,2-4,6-9H2,1H3
InChIKeyPYFWNFJQQGZNOB-UHFFFAOYSA-N
XLogP1.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(nonylamino)acetonitrile
CID 151643365
3-[2-(2-butoxyethoxy)ethoxy]-N-ethylpropan-1-amine
CID 89283788
3-pentoxy-N-propylpropan-1-amine
CID 62451352
2-(2-butoxyethoxy)acetonitrile
CID 29001467
1-butoxybutane;methoxymethane
CID 18401298
2-(3-propan-2-yloxypropylamino)acetonitrile
CID 94826859
3-hexoxy-N-propylpropan-1-amine
CID 62456253
N-(2-butoxyethyl)heptan-1-amine
CID 61168932
2-(dodecylamino)acetonitrile;sulfuric acid
CID 172697607
N-[3-(2-methoxyethoxy)propyl]hexan-1-amine
CID 28880105
2-(propylamino)acetonitrile;hydrochloride
CID 22259889
1-butoxybutane;N-methylmethanamine
CID 88830911

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropylamino)acetonitrile?
The IUPAC name of 2-(3-butoxypropylamino)acetonitrile (CID 115577389) is 2-(3-butoxypropylamino)acetonitrile.
What is the SMILES notation for 2-(3-butoxypropylamino)acetonitrile?
The canonical SMILES for 2-(3-butoxypropylamino)acetonitrile is CCCCOCCCNCC#N.
What is the InChIKey of 2-(3-butoxypropylamino)acetonitrile?
The InChIKey is PYFWNFJQQGZNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-3-8-12-9-4-6-11-7-5-10/h11H,2-4,6-9H2,1H3.
What are the key properties of 2-(3-butoxypropylamino)acetonitrile?
2-(3-butoxypropylamino)acetonitrile has a molecular weight of 170.26 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropylamino)acetonitrile is sourced from PubChem (CID 115577389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).