3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol

C13H14ClNO2 — CID 113276532

IUPAC3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
SMILESC[C@H](NCc1c(O)cccc1Cl)c1ccco1
InChIInChI=1S/C13H14ClNO2/c1-9(13-6-3-7-17-13)15-8-10-11(14)4-2-5-12(10)16/h2-7,9,15-16H,8H2,1H3/t9-/m0/s1
InChIKeyQVTAKNZBICGOOO-VIFPVBQESA-N
MW251.71 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol

3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol (PubChem CID 113276532) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
PubChem CID113276532
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
SMILESC[C@H](NCc1c(O)cccc1Cl)c1ccco1
InChIInChI=1S/C13H14ClNO2/c1-9(13-6-3-7-17-13)15-8-10-11(14)4-2-5-12(10)16/h2-7,9,15-16H,8H2,1H3/t9-/m0/s1
InChIKeyQVTAKNZBICGOOO-VIFPVBQESA-N
XLogP3.49
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403890
3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
CID 78960257
3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
CID 96951594
[3-[[1-(furan-2-yl)ethylamino]methyl]phenyl]methanol
CID 103781809
(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 106816999
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol (CID 113276532) is 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol is C[C@H](NCc1c(O)cccc1Cl)c1ccco1.
What is the InChIKey of 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol?
The InChIKey is QVTAKNZBICGOOO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9(13-6-3-7-17-13)15-8-10-11(14)4-2-5-12(10)16/h2-7,9,15-16H,8H2,1H3/t9-/m0/s1.
What are the key properties of 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol?
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol has a molecular weight of 251.71 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 113276532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).