N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine

C12H18N2O3 — CID 63676496

IUPACN-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
SMILESCCNC(C)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H18N2O3/c1-4-13-9(2)7-10-5-6-11(14(15)16)12(8-10)17-3/h5-6,8-9,13H,4,7H2,1-3H3
InChIKeyXCKDJOMGIYWJIB-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.14
Rot. Bonds6

About N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine

N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine (PubChem CID 63676496) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
PubChem CID63676496
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
SMILESCCNC(C)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H18N2O3/c1-4-13-9(2)7-10-5-6-11(14(15)16)12(8-10)17-3/h5-6,8-9,13H,4,7H2,1-3H3
InChIKeyXCKDJOMGIYWJIB-UHFFFAOYSA-N
XLogP2.14
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.14
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

1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
4-[(2R)-2-(ethylamino)propyl]-2-methoxyphenol
CID 100950888
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
CID 91724478
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine?
The IUPAC name of N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine (CID 63676496) is N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine.
What is the SMILES notation for N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine?
The canonical SMILES for N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine is CCNC(C)Cc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine?
The InChIKey is XCKDJOMGIYWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-13-9(2)7-10-5-6-11(14(15)16)12(8-10)17-3/h5-6,8-9,13H,4,7H2,1-3H3.
What are the key properties of N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine?
N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine has a molecular weight of 238.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine is sourced from PubChem (CID 63676496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).