N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine

C12H16ClN3O2 — CID 58031189

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
SMILESCCC(=C[N+](=O)[O-])N(CC)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O2/c1-3-11(9-16(17)18)15(4-2)8-10-5-6-12(13)14-7-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyUZVAQVNXMHHBBX-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.09
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine

N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine (PubChem CID 58031189) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
PubChem CID58031189
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
SMILESCCC(=C[N+](=O)[O-])N(CC)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O2/c1-3-11(9-16(17)18)15(4-2)8-10-5-6-12(13)14-7-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyUZVAQVNXMHHBBX-UHFFFAOYSA-N
XLogP3.09
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide
CID 54359512
N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine (CID 58031189) is N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine is CCC(=C[N+](=O)[O-])N(CC)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine?
The InChIKey is UZVAQVNXMHHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-3-11(9-16(17)18)15(4-2)8-10-5-6-12(13)14-7-10/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine?
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine has a molecular weight of 269.73 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine is sourced from PubChem (CID 58031189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).