[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone

C14H21N3O — CID 116604231

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone
SMILESCC1CCC(CN)(C(=O)c2cccnc2N)CC1
InChIInChI=1S/C14H21N3O/c1-10-4-6-14(9-15,7-5-10)12(18)11-3-2-8-17-13(11)16/h2-3,8,10H,4-7,9,15H2,1H3,(H2,16,17)
InChIKeyNIUJJECPNUEBRJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.00
Rot. Bonds3

About [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone

[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 116604231) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone
PubChem CID116604231
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone
SMILESCC1CCC(CN)(C(=O)c2cccnc2N)CC1
InChIInChI=1S/C14H21N3O/c1-10-4-6-14(9-15,7-5-10)12(18)11-3-2-8-17-13(11)16/h2-3,8,10H,4-7,9,15H2,1H3,(H2,16,17)
InChIKeyNIUJJECPNUEBRJ-UHFFFAOYSA-N
XLogP2.00
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone (CID 116604231) is [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone is CC1CCC(CN)(C(=O)c2cccnc2N)CC1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is NIUJJECPNUEBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-4-6-14(9-15,7-5-10)12(18)11-3-2-8-17-13(11)16/h2-3,8,10H,4-7,9,15H2,1H3,(H2,16,17).
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone?
[1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 116604231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).