3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine

C16H25NO — CID 104828148

IUPAC3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
SMILESCc1ccc2c(c1)CC(CNC(C)C(C)(C)C)O2
InChIInChI=1S/C16H25NO/c1-11-6-7-15-13(8-11)9-14(18-15)10-17-12(2)16(3,4)5/h6-8,12,14,17H,9-10H2,1-5H3
InChIKeyJZGDJYINEXZJMN-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.32
Rot. Bonds3

About 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine

3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine (PubChem CID 104828148) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
PubChem CID104828148
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
SMILESCc1ccc2c(c1)CC(CNC(C)C(C)(C)C)O2
InChIInChI=1S/C16H25NO/c1-11-6-7-15-13(8-11)9-14(18-15)10-17-12(2)16(3,4)5/h6-8,12,14,17H,9-10H2,1-5H3
InChIKeyJZGDJYINEXZJMN-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66360193
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005
1-N,1-N-dimethyl-2-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 82939013
(1R)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410662
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(5-methylthiophen-2-yl)propan-2-amine
CID 66362896
2,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 83150962
N-ethyl-2,2-dimethyl-6-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)hexan-3-amine
CID 66392350
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
1-(3-fluorophenyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 66361926
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentanamine
CID 66360179

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The IUPAC name of 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine (CID 104828148) is 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The canonical SMILES for 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine is Cc1ccc2c(c1)CC(CNC(C)C(C)(C)C)O2.
What is the InChIKey of 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The InChIKey is JZGDJYINEXZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11-6-7-15-13(8-11)9-14(18-15)10-17-12(2)16(3,4)5/h6-8,12,14,17H,9-10H2,1-5H3.
What are the key properties of 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine has a molecular weight of 247.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 104828148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).