N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine

C14H19ClN4 — CID 1076671

IUPACN-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine
SMILESClc1ccccc1CNC12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H19ClN4/c15-13-4-2-1-3-12(13)5-16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-4,16H,5-11H2
InChIKeyVAOPWKFOVCCRMX-UHFFFAOYSA-N
MW278.79 g/mol
LogP0.99
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine

N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine (PubChem CID 1076671) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine
PubChem CID1076671
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine
SMILESClc1ccccc1CNC12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C14H19ClN4/c15-13-4-2-1-3-12(13)5-16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-4,16H,5-11H2
InChIKeyVAOPWKFOVCCRMX-UHFFFAOYSA-N
XLogP0.99
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine (CID 1076671) is N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine is Clc1ccccc1CNC12CN3CN(CN(C3)C1)C2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine?
The InChIKey is VAOPWKFOVCCRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c15-13-4-2-1-3-12(13)5-16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-4,16H,5-11H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine?
N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine has a molecular weight of 278.79 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine is sourced from PubChem (CID 1076671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).