N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide

C12H16ClN3O — CID 54359512

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide
SMILESC=C(N(C)C=O)N(CC)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O/c1-4-16(10(2)15(3)9-17)8-11-5-6-12(13)14-7-11/h5-7,9H,2,4,8H2,1,3H3
InChIKeyULNCNTRIHVKMCU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.12
Rot. Bonds6

About N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide

N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide (PubChem CID 54359512) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide
PubChem CID54359512
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide
SMILESC=C(N(C)C=O)N(CC)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O/c1-4-16(10(2)15(3)9-17)8-11-5-6-12(13)14-7-11/h5-7,9H,2,4,8H2,1,3H3
InChIKeyULNCNTRIHVKMCU-UHFFFAOYSA-N
XLogP2.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-2-N,2-N-dihydroxy-1-N-methylethene-1,1,2-triamine
CID 87170567
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
N-[(6-chloro-3-pyridinyl)methyl]-N-ethylbutan-2-amine
CID 43274506
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 60719313
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylpropyl)pent-2-enamide
CID 155891985

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide (CID 54359512) is N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide is C=C(N(C)C=O)N(CC)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide?
The InChIKey is ULNCNTRIHVKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-4-16(10(2)15(3)9-17)8-11-5-6-12(13)14-7-11/h5-7,9H,2,4,8H2,1,3H3.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide?
N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide has a molecular weight of 253.73 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide is sourced from PubChem (CID 54359512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).