3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide

C19H22ClN3O4 — CID 119106711

IUPAC3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22ClN3O4/c1-13(2)22-19(24)9-10-21-12-14-7-8-18(16(11-14)23(25)26)27-17-6-4-3-5-15(17)20/h3-8,11,13,21H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyODSPFORRZSDYRB-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.04
Rot. Bonds9

About 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide

3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide (PubChem CID 119106711) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide
PubChem CID119106711
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22ClN3O4/c1-13(2)22-19(24)9-10-21-12-14-7-8-18(16(11-14)23(25)26)27-17-6-4-3-5-15(17)20/h3-8,11,13,21H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyODSPFORRZSDYRB-UHFFFAOYSA-N
XLogP4.04
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
CID 120509485
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 119123103
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
CID 63746306

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide (CID 119106711) is 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide?
The InChIKey is ODSPFORRZSDYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-13(2)22-19(24)9-10-21-12-14-7-8-18(16(11-14)23(25)26)27-17-6-4-3-5-15(17)20/h3-8,11,13,21H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide?
3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide has a molecular weight of 391.86 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 119106711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).