4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline

C16H25N3O2 — CID 62183054

IUPAC4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(CN2CCCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-2-17-15-9-8-14(12-16(15)19(20)21)13-18-10-6-4-3-5-7-11-18/h8-9,12,17H,2-7,10-11,13H2,1H3
InChIKeyMXEHSDOMIWJGFT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.79
Rot. Bonds5

About 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline

4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline (PubChem CID 62183054) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
PubChem CID62183054
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
SMILESCCNc1ccc(CN2CCCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-2-17-15-9-8-14(12-16(15)19(20)21)13-18-10-6-4-3-5-7-11-18/h8-9,12,17H,2-7,10-11,13H2,1H3
InChIKeyMXEHSDOMIWJGFT-UHFFFAOYSA-N
XLogP3.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
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

1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
CID 70128585
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline?
The IUPAC name of 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline (CID 62183054) is 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline?
The canonical SMILES for 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline is CCNc1ccc(CN2CCCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline?
The InChIKey is MXEHSDOMIWJGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-17-15-9-8-14(12-16(15)19(20)21)13-18-10-6-4-3-5-7-11-18/h8-9,12,17H,2-7,10-11,13H2,1H3.
What are the key properties of 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline?
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline has a molecular weight of 291.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 62183054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).