N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C17H21NO — CID 54941936

IUPACN-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCc1cccc(CNC2CCCc3occc32)c1C
InChIInChI=1S/C17H21NO/c1-12-5-3-6-14(13(12)2)11-18-16-7-4-8-17-15(16)9-10-19-17/h3,5-6,9-10,16,18H,4,7-8,11H2,1-2H3
InChIKeyWOQKHIIIULLZEH-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.06
Rot. Bonds3

About N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 54941936) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID54941936
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCc1cccc(CNC2CCCc3occc32)c1C
InChIInChI=1S/C17H21NO/c1-12-5-3-6-14(13(12)2)11-18-16-7-4-8-17-15(16)9-10-19-17/h3,5-6,9-10,16,18H,4,7-8,11H2,1-2H3
InChIKeyWOQKHIIIULLZEH-UHFFFAOYSA-N
XLogP4.06
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 61390451
N-[(2-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208241
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43583773
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 80648522
N-[(2-methoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43431605
N-(1-benzothiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 60761723
2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile
CID 43435306
N-[(4-cyclopropylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 79969251
N-[(2,3-dimethylphenyl)methyl]cyclopentanamine
CID 60657498
N-[(2-bromo-5-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 66159670
N-[(5-bromo-2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208223
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 112549268

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 54941936) is N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is Cc1cccc(CNC2CCCc3occc32)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is WOQKHIIIULLZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-12-5-3-6-14(13(12)2)11-18-16-7-4-8-17-15(16)9-10-19-17/h3,5-6,9-10,16,18H,4,7-8,11H2,1-2H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 255.36 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 54941936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).