N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C16H18ClNO — CID 115466625

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESC[C@H](NC1CCCc2occc21)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO/c1-11(12-5-2-3-6-14(12)17)18-15-7-4-8-16-13(15)9-10-19-16/h2-3,5-6,9-11,15,18H,4,7-8H2,1H3/t11-,15?/m0/s1
InChIKeyIXQWULDCRAUHGY-VPHXOMNUSA-N
MW275.78 g/mol
LogP4.66
Rot. Bonds3

About N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115466625) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115466625
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESC[C@H](NC1CCCc2occc21)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO/c1-11(12-5-2-3-6-14(12)17)18-15-7-4-8-16-13(15)9-10-19-16/h2-3,5-6,9-11,15,18H,4,7-8H2,1H3/t11-,15?/m0/s1
InChIKeyIXQWULDCRAUHGY-VPHXOMNUSA-N
XLogP4.66
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466102
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208303
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952
N-[(1S)-1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466614
N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466604
N-(1-phenylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 78923408
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 81377462
N-(3,3-dimethylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104827925
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466137
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 81377325
N-[1-(1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466482
N-[1-(1-methylcyclopropyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43173501

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115466625) is N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is C[C@H](NC1CCCc2occc21)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is IXQWULDCRAUHGY-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11(12-5-2-3-6-14(12)17)18-15-7-4-8-16-13(15)9-10-19-16/h2-3,5-6,9-11,15,18H,4,7-8H2,1H3/t11-,15?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 275.78 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115466625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).