[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine

C16H23N3O — CID 62417858

IUPAC[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine
SMILESCN1CCCN(Cc2oc3ccccc3c2CN)CC1
InChIInChI=1S/C16H23N3O/c1-18-7-4-8-19(10-9-18)12-16-14(11-17)13-5-2-3-6-15(13)20-16/h2-3,5-6H,4,7-12,17H2,1H3
InChIKeyIMKPEOYOOPKXER-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.03
Rot. Bonds3

About [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine

[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine (PubChem CID 62417858) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine
PubChem CID62417858
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine
SMILESCN1CCCN(Cc2oc3ccccc3c2CN)CC1
InChIInChI=1S/C16H23N3O/c1-18-7-4-8-19(10-9-18)12-16-14(11-17)13-5-2-3-6-15(13)20-16/h2-3,5-6H,4,7-12,17H2,1H3
InChIKeyIMKPEOYOOPKXER-UHFFFAOYSA-N
XLogP2.03
TPSA45.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine?
The IUPAC name of [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine (CID 62417858) is [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine.
What is the SMILES notation for [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine?
The canonical SMILES for [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine is CN1CCCN(Cc2oc3ccccc3c2CN)CC1.
What is the InChIKey of [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine?
The InChIKey is IMKPEOYOOPKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18-7-4-8-19(10-9-18)12-16-14(11-17)13-5-2-3-6-15(13)20-16/h2-3,5-6H,4,7-12,17H2,1H3.
What are the key properties of [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine?
[2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine has a molecular weight of 273.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-benzofuran-3-yl]methanamine is sourced from PubChem (CID 62417858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).