2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile

C17H23ClN2O — CID 65481510

IUPAC2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCC(C)CNCc1ccc(OCC2(CC#N)CC2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-13(2)10-20-11-14-3-4-16(15(18)9-14)21-12-17(5-6-17)7-8-19/h3-4,9,13,20H,5-7,10-12H2,1-2H3
InChIKeyAESYJAVXWLXLLE-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.16
Rot. Bonds8

About 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65481510) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65481510
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCC(C)CNCc1ccc(OCC2(CC#N)CC2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-13(2)10-20-11-14-3-4-16(15(18)9-14)21-12-17(5-6-17)7-8-19/h3-4,9,13,20H,5-7,10-12H2,1-2H3
InChIKeyAESYJAVXWLXLLE-UHFFFAOYSA-N
XLogP4.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile with MolForge

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Related Compounds

2-[1-[[4-(2-aminobutyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496791
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720
N-[[3-chloro-4-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369848
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
2-[1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 107691307
2-[1-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclopropyl]acetonitrile
CID 113389661

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile (CID 65481510) is 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile is CC(C)CNCc1ccc(OCC2(CC#N)CC2)c(Cl)c1.
What is the InChIKey of 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is AESYJAVXWLXLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-13(2)10-20-11-14-3-4-16(15(18)9-14)21-12-17(5-6-17)7-8-19/h3-4,9,13,20H,5-7,10-12H2,1-2H3.
What are the key properties of 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 306.84 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65481510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).