N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine

C12H17ClN2O3 — CID 78998973

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
SMILESCCOCC(C)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-18-8-9(2)14-7-10-6-11(13)4-5-12(10)15(16)17/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyGSWDAAGVUVTAGG-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.76
Rot. Bonds7

About N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine

N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine (PubChem CID 78998973) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
PubChem CID78998973
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
SMILESCCOCC(C)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-18-8-9(2)14-7-10-6-11(13)4-5-12(10)15(16)17/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeyGSWDAAGVUVTAGG-UHFFFAOYSA-N
XLogP2.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.76
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-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
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-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 79580662

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine (CID 78998973) is N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine is CCOCC(C)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine?
The InChIKey is GSWDAAGVUVTAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-18-8-9(2)14-7-10-6-11(13)4-5-12(10)15(16)17/h4-6,9,14H,3,7-8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine has a molecular weight of 272.73 g/mol, XLogP of 2.76, 7 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-ethoxypropan-2-amine is sourced from PubChem (CID 78998973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).