1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol

C16H19ClN2O4 — CID 111467737

IUPAC1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol
SMILESCc1cc(C(C)(O)CNCc2ccc(Cl)c([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C16H19ClN2O4/c1-10-6-13(11(2)23-10)16(3,20)9-18-8-12-4-5-14(17)15(7-12)19(21)22/h4-7,18,20H,8-9H2,1-3H3
InChIKeyPCSAZEKOJKTAOM-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.46
Rot. Bonds6

About 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol

1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol (PubChem CID 111467737) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol
PubChem CID111467737
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol
SMILESCc1cc(C(C)(O)CNCc2ccc(Cl)c([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C16H19ClN2O4/c1-10-6-13(11(2)23-10)16(3,20)9-18-8-12-4-5-14(17)15(7-12)19(21)22/h4-7,18,20H,8-9H2,1-3H3
InChIKeyPCSAZEKOJKTAOM-UHFFFAOYSA-N
XLogP3.46
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680
2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111467648
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
2-(2,5-dimethylfuran-3-yl)-1-[(3-ethoxyphenyl)methylamino]propan-2-ol
CID 111467685
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
5-chloro-N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 111478926
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol (CID 111467737) is 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol is Cc1cc(C(C)(O)CNCc2ccc(Cl)c([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol?
The InChIKey is PCSAZEKOJKTAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-10-6-13(11(2)23-10)16(3,20)9-18-8-12-4-5-14(17)15(7-12)19(21)22/h4-7,18,20H,8-9H2,1-3H3.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol?
1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol has a molecular weight of 338.79 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol is sourced from PubChem (CID 111467737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).