3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline

C18H28N4 — CID 170046178

IUPAC3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
SMILESCc1cc(N)ccc1N1CC2CC1CN2C1CCN(C)CC1
InChIInChI=1S/C18H28N4/c1-13-9-14(19)3-4-18(13)22-12-16-10-17(22)11-21(16)15-5-7-20(2)8-6-15/h3-4,9,15-17H,5-8,10-12,19H2,1-2H3
InChIKeySYELXLGUSUCZNP-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.93
Rot. Bonds2

About 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline

3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline (PubChem CID 170046178) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline.

Molecular Properties

Compound Name3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
PubChem CID170046178
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
SMILESCc1cc(N)ccc1N1CC2CC1CN2C1CCN(C)CC1
InChIInChI=1S/C18H28N4/c1-13-9-14(19)3-4-18(13)22-12-16-10-17(22)11-21(16)15-5-7-20(2)8-6-15/h3-4,9,15-17H,5-8,10-12,19H2,1-2H3
InChIKeySYELXLGUSUCZNP-UHFFFAOYSA-N
XLogP1.93
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
The IUPAC name of 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline (CID 170046178) is 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline.
What is the SMILES notation for 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
The canonical SMILES for 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline is Cc1cc(N)ccc1N1CC2CC1CN2C1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
The InChIKey is SYELXLGUSUCZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-13-9-14(19)3-4-18(13)22-12-16-10-17(22)11-21(16)15-5-7-20(2)8-6-15/h3-4,9,15-17H,5-8,10-12,19H2,1-2H3.
What are the key properties of 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline has a molecular weight of 300.45 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline is sourced from PubChem (CID 170046178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).