N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine

C14H15ClN2O3 — CID 115280686

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
SMILESCC(Cc1ccco1)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3/c1-10(7-12-3-2-6-20-12)16-9-11-4-5-13(15)14(8-11)17(18)19/h2-6,8,10,16H,7,9H2,1H3
InChIKeyDNWYDZMEAKQPAS-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.56
Rot. Bonds6

About N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine

N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine (PubChem CID 115280686) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
PubChem CID115280686
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
SMILESCC(Cc1ccco1)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O3/c1-10(7-12-3-2-6-20-12)16-9-11-4-5-13(15)14(8-11)17(18)19/h2-6,8,10,16H,7,9H2,1H3
InChIKeyDNWYDZMEAKQPAS-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-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520
N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 114381134
N-[(3,5-dichlorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 54920089
N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 78960354
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
4-[[1-(furan-2-yl)propan-2-ylamino]methyl]phenol
CID 43432836
2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 107880104
2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
CID 84816663
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine (CID 115280686) is N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine is CC(Cc1ccco1)NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The InChIKey is DNWYDZMEAKQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-10(7-12-3-2-6-20-12)16-9-11-4-5-13(15)14(8-11)17(18)19/h2-6,8,10,16H,7,9H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
N-[(4-chloro-3-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-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine is sourced from PubChem (CID 115280686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).