N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine

C14H15ClN2O3 — CID 79582520

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
SMILESCC(Cc1ccco1)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O3/c1-10(7-13-3-2-6-20-13)16-9-11-8-12(15)4-5-14(11)17(18)19/h2-6,8,10,16H,7,9H2,1H3
InChIKeyXQNMWGHAQOXQJF-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.56
Rot. Bonds6

About N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine

N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine (PubChem CID 79582520) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
PubChem CID79582520
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
SMILESCC(Cc1ccco1)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O3/c1-10(7-13-3-2-6-20-13)16-9-11-8-12(15)4-5-14(11)17(18)19/h2-6,8,10,16H,7,9H2,1H3
InChIKeyXQNMWGHAQOXQJF-UHFFFAOYSA-N
XLogP3.56
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 114381134
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
N-[(3,5-dichlorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 54920089
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
1-(4-chloro-2-nitrophenyl)-N-(furan-2-ylmethyl)methanamine
CID 62100746
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
3-chloro-4-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzamide
CID 102664181
N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 63745804

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine (CID 79582520) is N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine is CC(Cc1ccco1)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The InChIKey is XQNMWGHAQOXQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-10(7-13-3-2-6-20-13)16-9-11-8-12(15)4-5-14(11)17(18)19/h2-6,8,10,16H,7,9H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine has a molecular weight of 294.74 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine is sourced from PubChem (CID 79582520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).