3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile

C15H20N2O — CID 66362900

IUPAC3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile
SMILESCc1ccc2c(c1)CC(CN(C)C(C)CC#N)O2
InChIInChI=1S/C15H20N2O/c1-11-4-5-15-13(8-11)9-14(18-15)10-17(3)12(2)6-7-16/h4-5,8,12,14H,6,9-10H2,1-3H3
InChIKeyPUWGULBKCLVSMA-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.53
Rot. Bonds4

About 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile

3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile (PubChem CID 66362900) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile
PubChem CID66362900
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile
SMILESCc1ccc2c(c1)CC(CN(C)C(C)CC#N)O2
InChIInChI=1S/C15H20N2O/c1-11-4-5-15-13(8-11)9-14(18-15)10-17(3)12(2)6-7-16/h4-5,8,12,14H,6,9-10H2,1-3H3
InChIKeyPUWGULBKCLVSMA-UHFFFAOYSA-N
XLogP2.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-methyl-3-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butane-1,3-diamine
CID 66361714
2-N,2-dimethyl-2-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 66361139
2-(2-bromoethoxy)-N-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 114242624
ethyl 2-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetate
CID 66362775
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-2-amine
CID 66360046
3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
CID 66365258
N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66362785
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 66363965
2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 66361236
N-[2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]propan-2-amine
CID 66360873

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile (CID 66362900) is 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile is Cc1ccc2c(c1)CC(CN(C)C(C)CC#N)O2.
What is the InChIKey of 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile?
The InChIKey is PUWGULBKCLVSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-4-5-15-13(8-11)9-14(18-15)10-17(3)12(2)6-7-16/h4-5,8,12,14H,6,9-10H2,1-3H3.
What are the key properties of 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile?
3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile is sourced from PubChem (CID 66362900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).