(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol

C21H22ClNO2 — CID 8636962

IUPAC(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
SMILESCc1c(Cl)cccc1-c1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)o1
InChIInChI=1S/C21H22ClNO2/c1-14-18(9-6-10-19(14)22)20-12-11-17(25-20)13-23-15(2)21(24)16-7-4-3-5-8-16/h3-12,15,21,23-24H,13H2,1-2H3/t15-,21+/m0/s1
InChIKeyQFPMDQLNKKZKMA-YCRPNKLZSA-N
MW355.87 g/mol
LogP5.12
Rot. Bonds6

About (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol

(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol (PubChem CID 8636962) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
PubChem CID8636962
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
SMILESCc1c(Cl)cccc1-c1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)o1
InChIInChI=1S/C21H22ClNO2/c1-14-18(9-6-10-19(14)22)20-12-11-17(25-20)13-23-15(2)21(24)16-7-4-3-5-8-16/h3-12,15,21,23-24H,13H2,1-2H3/t15-,21+/m0/s1
InChIKeyQFPMDQLNKKZKMA-YCRPNKLZSA-N
XLogP5.12
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636969
(1S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylethanol
CID 8636993
[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8636961
(1R,2R)-1-phenyl-2-[(5-phenylfuran-2-yl)methylamino]propan-1-ol
CID 8621990
2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17332091
(1R,2R)-2-[[5-(3,5-dichlorophenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8622717
(1R,2S)-2-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8639340
2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724276
2-[5-(3-chloro-2-methylphenyl)furan-2-yl]acetic acid
CID 82119349
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-(2-chlorophenyl)methanamine
CID 4724269
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210608
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 4725309

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol (CID 8636962) is (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol is Cc1c(Cl)cccc1-c1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)o1.
What is the InChIKey of (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol?
The InChIKey is QFPMDQLNKKZKMA-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-14-18(9-6-10-19(14)22)20-12-11-17(25-20)13-23-15(2)21(24)16-7-4-3-5-8-16/h3-12,15,21,23-24H,13H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol?
(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol has a molecular weight of 355.87 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 8636962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).