[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine

C17H22ClN3 — CID 114961489

IUPAC[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(Cc2cc3ccccc3nc2Cl)CC1CN
InChIInChI=1S/C17H22ClN3/c1-12-6-7-21(11-15(12)9-19)10-14-8-13-4-2-3-5-16(13)20-17(14)18/h2-5,8,12,15H,6-7,9-11,19H2,1H3
InChIKeyGNSGLQZIRXOXLY-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.30
Rot. Bonds3

About [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine

[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine (PubChem CID 114961489) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine
PubChem CID114961489
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(Cc2cc3ccccc3nc2Cl)CC1CN
InChIInChI=1S/C17H22ClN3/c1-12-6-7-21(11-15(12)9-19)10-14-8-13-4-2-3-5-16(13)20-17(14)18/h2-5,8,12,15H,6-7,9-11,19H2,1H3
InChIKeyGNSGLQZIRXOXLY-UHFFFAOYSA-N
XLogP3.30
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.30
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-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine (CID 114961489) is [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine is CC1CCN(Cc2cc3ccccc3nc2Cl)CC1CN.
What is the InChIKey of [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
The InChIKey is GNSGLQZIRXOXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-12-6-7-21(11-15(12)9-19)10-14-8-13-4-2-3-5-16(13)20-17(14)18/h2-5,8,12,15H,6-7,9-11,19H2,1H3.
What are the key properties of [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine?
[1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine has a molecular weight of 303.84 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloroquinolin-3-yl)methyl]-4-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114961489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).