2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile

C16H21ClN2O — CID 65496791

IUPAC2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCC(N)Cc1ccc(OCC2(CC#N)CC2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-2-13(19)9-12-3-4-15(14(17)10-12)20-11-16(5-6-16)7-8-18/h3-4,10,13H,2,5-7,9,11,19H2,1H3
InChIKeyCUNJBTVDQMIVFB-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.69
Rot. Bonds7

About 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65496791) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65496791
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCC(N)Cc1ccc(OCC2(CC#N)CC2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-2-13(19)9-12-3-4-15(14(17)10-12)20-11-16(5-6-16)7-8-18/h3-4,10,13H,2,5-7,9,11,19H2,1H3
InChIKeyCUNJBTVDQMIVFB-UHFFFAOYSA-N
XLogP3.69
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65481510
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
2-[1-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480727
2-[1-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65495663
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 107691307
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 106728395
2-[1-[(2,3-dichlorophenoxy)methyl]cyclopropyl]acetonitrile
CID 65493035
2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65497572

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile (CID 65496791) is 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile is CCC(N)Cc1ccc(OCC2(CC#N)CC2)c(Cl)c1.
What is the InChIKey of 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is CUNJBTVDQMIVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-2-13(19)9-12-3-4-15(14(17)10-12)20-11-16(5-6-16)7-8-18/h3-4,10,13H,2,5-7,9,11,19H2,1H3.
What are the key properties of 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 292.81 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).