N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline

C15H24N4O2 — CID 62184650

IUPACN-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CCCN(C)CC1
InChIInChI=1S/C15H24N4O2/c1-3-16-15-6-5-14(19(20)21)11-13(15)12-18-8-4-7-17(2)9-10-18/h5-6,11,16H,3-4,7-10,12H2,1-2H3
InChIKeyDJFIPMSBDXEGPF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds5

About N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline

N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline (PubChem CID 62184650) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
PubChem CID62184650
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC NameN-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN1CCCN(C)CC1
InChIInChI=1S/C15H24N4O2/c1-3-16-15-6-5-14(19(20)21)11-13(15)12-18-8-4-7-17(2)9-10-18/h5-6,11,16H,3-4,7-10,12H2,1-2H3
InChIKeyDJFIPMSBDXEGPF-UHFFFAOYSA-N
XLogP2.16
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
CID 62184256
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline (CID 62184650) is N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CN1CCCN(C)CC1.
What is the InChIKey of N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline?
The InChIKey is DJFIPMSBDXEGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-3-16-15-6-5-14(19(20)21)11-13(15)12-18-8-4-7-17(2)9-10-18/h5-6,11,16H,3-4,7-10,12H2,1-2H3.
What are the key properties of N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline?
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline has a molecular weight of 292.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 62184650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).