5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline

C19H24N4O2 — CID 58707294

IUPAC5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H24N4O2/c1-15(16-6-3-2-4-7-16)21-18-14-17(8-9-19(18)23(24)25)22-12-5-10-20-11-13-22/h2-4,6-9,14-15,20-21H,5,10-13H2,1H3
InChIKeyYYOUCRVVRHCTCQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.57
Rot. Bonds5

About 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline

5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline (PubChem CID 58707294) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
PubChem CID58707294
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H24N4O2/c1-15(16-6-3-2-4-7-16)21-18-14-17(8-9-19(18)23(24)25)22-12-5-10-20-11-13-22/h2-4,6-9,14-15,20-21H,5,10-13H2,1H3
InChIKeyYYOUCRVVRHCTCQ-UHFFFAOYSA-N
XLogP3.57
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline
CID 2870859
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline (CID 58707294) is 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline is CC(Nc1cc(N2CCCNCC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The InChIKey is YYOUCRVVRHCTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-15(16-6-3-2-4-7-16)21-18-14-17(8-9-19(18)23(24)25)22-12-5-10-20-11-13-22/h2-4,6-9,14-15,20-21H,5,10-13H2,1H3.
What are the key properties of 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline has a molecular weight of 340.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline is sourced from PubChem (CID 58707294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).