3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline

C16H20ClN3 — CID 163781869

IUPAC3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H20ClN3/c17-11-6-15(19)14(8-18)16(7-11)20-12-2-9-1-10(4-12)5-13(20)3-9/h6-10,12-13,18H,1-5,19H2/b18-8+
InChIKeyMPGQBLXZAWPUAH-QGMBQPNBSA-N
MW289.81 g/mol
LogP3.69
Rot. Bonds2

About 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline

3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline (PubChem CID 163781869) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline.

Molecular Properties

Compound Name3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline
PubChem CID163781869
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H20ClN3/c17-11-6-15(19)14(8-18)16(7-11)20-12-2-9-1-10(4-12)5-13(20)3-9/h6-10,12-13,18H,1-5,19H2/b18-8+
InChIKeyMPGQBLXZAWPUAH-QGMBQPNBSA-N
XLogP3.69
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline?
The IUPAC name of 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline (CID 163781869) is 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline.
What is the SMILES notation for 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline?
The canonical SMILES for 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline is [H]/N=C/c1c(N)cc(Cl)cc1N1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline?
The InChIKey is MPGQBLXZAWPUAH-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H20ClN3/c17-11-6-15(19)14(8-18)16(7-11)20-12-2-9-1-10(4-12)5-13(20)3-9/h6-10,12-13,18H,1-5,19H2/b18-8+.
What are the key properties of 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline?
3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline has a molecular weight of 289.81 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline is sourced from PubChem (CID 163781869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).