N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline

C12H18N2O4 — CID 29300264

IUPACN-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
SMILESCCOCCCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-18-8-4-7-13-11-6-5-10(17-2)9-12(11)14(15)16/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyLNUGSABFVPCYEZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds8

About N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline

N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline (PubChem CID 29300264) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
PubChem CID29300264
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
SMILESCCOCCCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-18-8-4-7-13-11-6-5-10(17-2)9-12(11)14(15)16/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyLNUGSABFVPCYEZ-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
N-[4-(3-ethoxypropylamino)-3-nitrophenyl]-N-methylpropanamide
CID 71258719
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline (CID 29300264) is N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline is CCOCCCNc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline?
The InChIKey is LNUGSABFVPCYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-18-8-4-7-13-11-6-5-10(17-2)9-12(11)14(15)16/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline?
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline has a molecular weight of 254.29 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 29300264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).