2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile

C8H16N2O — CID 115687898

IUPAC2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile
SMILESCOCCC(C)N(C)CC#N
InChIInChI=1S/C8H16N2O/c1-8(4-7-11-3)10(2)6-5-9/h8H,4,6-7H2,1-3H3
InChIKeyNHBKVEXSLGTZIF-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.87
Rot. Bonds5

About 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile

2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile (PubChem CID 115687898) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile
PubChem CID115687898
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile
SMILESCOCCC(C)N(C)CC#N
InChIInChI=1S/C8H16N2O/c1-8(4-7-11-3)10(2)6-5-9/h8H,4,6-7H2,1-3H3
InChIKeyNHBKVEXSLGTZIF-UHFFFAOYSA-N
XLogP0.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methoxy-N-methyl-N-propylbutan-2-amine
CID 153329732
2-[1-(dimethylamino)propyl-methylamino]acetonitrile
CID 141002241
2-[4-methoxybutan-2-yl(methyl)amino]acetic acid
CID 65056386
2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetonitrile
CID 131212061
methyl 2-[4-methoxybutan-2-yl(methyl)amino]acetate
CID 115688695
1-N-butan-2-yl-4-methoxy-1-N-methylbutane-1,2-diamine
CID 62475612
3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
CID 61451257
N-(4-methoxybutan-2-yl)-N,N',2-trimethylpropane-1,3-diamine
CID 106915876
3-[2-(3-methoxypropoxy)ethyl-methylamino]butanenitrile
CID 103908563
4-N-(3-methoxypropyl)-1-N,4-N-dimethylpentane-1,4-diamine
CID 63007950
N-(cyanomethyl)-3-methoxy-N-methylpropanamide
CID 62590044
3-[1-methoxypropan-2-yl(methyl)amino]pentanenitrile
CID 61451674

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile?
The IUPAC name of 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile (CID 115687898) is 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile.
What is the SMILES notation for 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile?
The canonical SMILES for 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile is COCCC(C)N(C)CC#N.
What is the InChIKey of 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile?
The InChIKey is NHBKVEXSLGTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-8(4-7-11-3)10(2)6-5-9/h8H,4,6-7H2,1-3H3.
What are the key properties of 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile?
2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile has a molecular weight of 156.23 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxybutan-2-yl(methyl)amino]acetonitrile is sourced from PubChem (CID 115687898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).