[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone

C15H21N3O3 — CID 115936769

IUPAC[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
SMILESCNc1c(C(=O)N2CCCC(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-11-5-4-9-17(10-8-11)15(19)12-6-3-7-13(18(20)21)14(12)16-2/h3,6-7,11,16H,4-5,8-10H2,1-2H3
InChIKeyGEJTTXCDUFNIIN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds3

About [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone

[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone (PubChem CID 115936769) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
PubChem CID115936769
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
SMILESCNc1c(C(=O)N2CCCC(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-11-5-4-9-17(10-8-11)15(19)12-6-3-7-13(18(20)21)14(12)16-2/h3,6-7,11,16H,4-5,8-10H2,1-2H3
InChIKeyGEJTTXCDUFNIIN-UHFFFAOYSA-N
XLogP2.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
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

[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436
N-(2-hydroxy-6-nitrophenyl)-3-methylpiperidine-1-carboxamide
CID 107681482
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
CID 167564206
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115936951
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone (CID 115936769) is [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone is CNc1c(C(=O)N2CCCC(C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone?
The InChIKey is GEJTTXCDUFNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-5-4-9-17(10-8-11)15(19)12-6-3-7-13(18(20)21)14(12)16-2/h3,6-7,11,16H,4-5,8-10H2,1-2H3.
What are the key properties of [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone?
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 115936769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).