N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline

C16H25N3O2 — CID 83219748

IUPACN-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
SMILESCCNc1ccc(CN2C(C)CCC2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-4-14-8-6-12(3)18(14)11-13-7-9-15(17-5-2)16(10-13)19(20)21/h7,9-10,12,14,17H,4-6,8,11H2,1-3H3
InChIKeyAJDJNBOBDPURHC-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.79
Rot. Bonds6

About N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline

N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline (PubChem CID 83219748) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
PubChem CID83219748
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC NameN-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
SMILESCCNc1ccc(CN2C(C)CCC2CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-4-14-8-6-12(3)18(14)11-13-7-9-15(17-5-2)16(10-13)19(20)21/h7,9-10,12,14,17H,4-6,8,11H2,1-3H3
InChIKeyAJDJNBOBDPURHC-UHFFFAOYSA-N
XLogP3.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.79
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-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-nitrophenyl]hydrazine
CID 104968907
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 83221769
4-(cyclopentylmethylsulfanylmethyl)-N-ethyl-2-nitroaniline
CID 63486419
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline (CID 83219748) is N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline is CCNc1ccc(CN2C(C)CCC2CC)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
The InChIKey is AJDJNBOBDPURHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-14-8-6-12(3)18(14)11-13-7-9-15(17-5-2)16(10-13)19(20)21/h7,9-10,12,14,17H,4-6,8,11H2,1-3H3.
What are the key properties of N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline has a molecular weight of 291.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 83219748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).