N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C18H22ClNO — CID 43101797

IUPACN-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCCCC(NC1CCCc2occc21)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-2-4-16(13-7-9-14(19)10-8-13)20-17-5-3-6-18-15(17)11-12-21-18/h7-12,16-17,20H,2-6H2,1H3
InChIKeyIRYLHFCNROFYLU-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.44
Rot. Bonds5

About N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 43101797) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID43101797
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCCCC(NC1CCCc2occc21)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-2-4-16(13-7-9-14(19)10-8-13)20-17-5-3-6-18-15(17)11-12-21-18/h7-12,16-17,20H,2-6H2,1H3
InChIKeyIRYLHFCNROFYLU-UHFFFAOYSA-N
XLogP5.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-heptan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43094167
N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466604
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466625
N-(1-ethoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 81297542
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466136
2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pentanamide
CID 61273942
N-(3,3-dimethylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104827925
(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol
CID 99837606
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
3-[1-(4-chlorophenyl)butylamino]cyclohexan-1-ol
CID 43751031
1-N,1-N,3-trimethyl-2-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)butane-1,2-diamine
CID 113315175
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 43101797) is N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is CCCC(NC1CCCc2occc21)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is IRYLHFCNROFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-2-4-16(13-7-9-14(19)10-8-13)20-17-5-3-6-18-15(17)11-12-21-18/h7-12,16-17,20H,2-6H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 303.83 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)butyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 43101797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).