[1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid

C12H16ClN3O2 — CID 87733511

IUPAC[1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid
SMILESCN(CC1(N(C)C(=O)O)CC1)c1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O2/c1-15(9-3-4-10(13)14-7-9)8-12(5-6-12)16(2)11(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyGXYZCSAMGRZWMU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.31
Rot. Bonds4

About [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid

[1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid (PubChem CID 87733511) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid
PubChem CID87733511
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name[1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid
SMILESCN(CC1(N(C)C(=O)O)CC1)c1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O2/c1-15(9-3-4-10(13)14-7-9)8-12(5-6-12)16(2)11(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyGXYZCSAMGRZWMU-UHFFFAOYSA-N
XLogP2.31
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid?
The IUPAC name of [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid (CID 87733511) is [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid.
What is the SMILES notation for [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid?
The canonical SMILES for [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid is CN(CC1(N(C)C(=O)O)CC1)c1ccc(Cl)nc1.
What is the InChIKey of [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid?
The InChIKey is GXYZCSAMGRZWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-15(9-3-4-10(13)14-7-9)8-12(5-6-12)16(2)11(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid?
[1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid has a molecular weight of 269.73 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(6-chloro-3-pyridinyl)-methylamino]methyl]cyclopropyl]-methylcarbamic acid is sourced from PubChem (CID 87733511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).