(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone

C15H21N3O3 — CID 115679111

IUPAC(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C15H21N3O3/c1-2-11-5-4-9-17(10-8-11)15(19)12-6-3-7-13(14(12)16)18(20)21/h3,6-7,11H,2,4-5,8-10,16H2,1H3
InChIKeyKSRQFBGUYFBTKY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.83
Rot. Bonds3

About (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone

(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone (PubChem CID 115679111) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
PubChem CID115679111
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C15H21N3O3/c1-2-11-5-4-9-17(10-8-11)15(19)12-6-3-7-13(14(12)16)18(20)21/h3,6-7,11H,2,4-5,8-10,16H2,1H3
InChIKeyKSRQFBGUYFBTKY-UHFFFAOYSA-N
XLogP2.83
TPSA89.47 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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
(2-amino-3-fluorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 62662648
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone?
The IUPAC name of (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone (CID 115679111) is (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone is CCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone?
The InChIKey is KSRQFBGUYFBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-11-5-4-9-17(10-8-11)15(19)12-6-3-7-13(14(12)16)18(20)21/h3,6-7,11H,2,4-5,8-10,16H2,1H3.
What are the key properties of (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone?
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone is sourced from PubChem (CID 115679111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).