(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol

C14H20ClNO2 — CID 114982869

IUPAC(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H20ClNO2/c1-9(2)13(8-17)16-7-11-6-12(15)5-10-3-4-18-14(10)11/h5-6,9,13,16-17H,3-4,7-8H2,1-2H3/t13-/m1/s1
InChIKeyQHDDVXPAAMXBKD-CYBMUJFWSA-N
MW269.77 g/mol
LogP2.38
Rot. Bonds5

About (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 114982869) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
PubChem CID114982869
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H20ClNO2/c1-9(2)13(8-17)16-7-11-6-12(15)5-10-3-4-18-14(10)11/h5-6,9,13,16-17H,3-4,7-8H2,1-2H3/t13-/m1/s1
InChIKeyQHDDVXPAAMXBKD-CYBMUJFWSA-N
XLogP2.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol with MolForge

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Related Compounds

3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628122
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-2-amine
CID 113403546
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558182
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
CID 106230137
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol (CID 114982869) is (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is QHDDVXPAAMXBKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9(2)13(8-17)16-7-11-6-12(15)5-10-3-4-18-14(10)11/h5-6,9,13,16-17H,3-4,7-8H2,1-2H3/t13-/m1/s1.
What are the key properties of (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 269.77 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 114982869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).