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

C17H24N2O — CID 65480128

IUPAC2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCCNCc1cc(C)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C17H24N2O/c1-3-10-19-12-15-11-14(2)4-5-16(15)20-13-17(6-7-17)8-9-18/h4-5,11,19H,3,6-8,10,12-13H2,1-2H3
InChIKeyMZKFUJHZRYFXAH-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.57
Rot. Bonds8

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

2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65480128) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65480128
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCCNCc1cc(C)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C17H24N2O/c1-3-10-19-12-15-11-14(2)4-5-16(15)20-13-17(6-7-17)8-9-18/h4-5,11,19H,3,6-8,10,12-13H2,1-2H3
InChIKeyMZKFUJHZRYFXAH-UHFFFAOYSA-N
XLogP3.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65479511
2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
N-[[2-(2-ethoxyethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 63323300
N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 63323347
2-[1-[[2,6-dibromo-4-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 107742469
N-[[2-(2-fluoroethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 80699310
N-[[2-[2-(diethylamino)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 63323050
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063
N-[[5-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63323303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile (CID 65480128) is 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile is CCCNCc1cc(C)ccc1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is MZKFUJHZRYFXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-10-19-12-15-11-14(2)4-5-16(15)20-13-17(6-7-17)8-9-18/h4-5,11,19H,3,6-8,10,12-13H2,1-2H3.
What are the key properties of 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65480128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).