2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol

C18H23NO2 — CID 129402709

IUPAC2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(CN[C@H]2CCCc3occc32)cc1
InChIInChI=1S/C18H23NO2/c1-18(2,20)14-8-6-13(7-9-14)12-19-16-4-3-5-17-15(16)10-11-21-17/h6-11,16,19-20H,3-5,12H2,1-2H3/t16-/m0/s1
InChIKeyKBNFAQQVJJKJDE-INIZCTEOSA-N
MW285.39 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol

2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol (PubChem CID 129402709) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol
PubChem CID129402709
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(CN[C@H]2CCCc3occc32)cc1
InChIInChI=1S/C18H23NO2/c1-18(2,20)14-8-6-13(7-9-14)12-19-16-4-3-5-17-15(16)10-11-21-17/h6-11,16,19-20H,3-5,12H2,1-2H3/t16-/m0/s1
InChIKeyKBNFAQQVJJKJDE-INIZCTEOSA-N
XLogP3.67
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol with MolForge

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Related Compounds

4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-[(4-cyclopropylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 79969251
N-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208228
2-methoxy-5-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208252
N-[(1-methylpyrrol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 66399566
N-[(5-tert-butylthiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 81499013
N-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43435311
N-[(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466014
N-[(4-phenylmethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113221605
N-(2-methoxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104759614
N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103581556
4-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]phenol
CID 115466423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol (CID 129402709) is 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(CN[C@H]2CCCc3occc32)cc1.
What is the InChIKey of 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol?
The InChIKey is KBNFAQQVJJKJDE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2,20)14-8-6-13(7-9-14)12-19-16-4-3-5-17-15(16)10-11-21-17/h6-11,16,19-20H,3-5,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol?
2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol has a molecular weight of 285.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 129402709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).