1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine

C17H28ClN3 — CID 62910990

IUPAC1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCC(CN(C)C)CC2)c(Cl)c1
InChIInChI=1S/C17H28ClN3/c1-13(19-2)15-5-6-17(16(18)11-15)21-9-7-14(8-10-21)12-20(3)4/h5-6,11,13-14,19H,7-10,12H2,1-4H3
InChIKeyUHKYDZDQYWVOJW-UHFFFAOYSA-N
MW309.88 g/mol
LogP3.40
Rot. Bonds5

About 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine

1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine (PubChem CID 62910990) has the molecular formula C17H28ClN3 and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine
PubChem CID62910990
Molecular FormulaC17H28ClN3
Molecular Weight309.88 g/mol
Exact Mass309.20
IUPAC Name1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCC(CN(C)C)CC2)c(Cl)c1
InChIInChI=1S/C17H28ClN3/c1-13(19-2)15-5-6-17(16(18)11-15)21-9-7-14(8-10-21)12-20(3)4/h5-6,11,13-14,19H,7-10,12H2,1-4H3
InChIKeyUHKYDZDQYWVOJW-UHFFFAOYSA-N
XLogP3.40
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine (CID 62910990) is 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCC(CN(C)C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine?
The InChIKey is UHKYDZDQYWVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-13(19-2)15-5-6-17(16(18)11-15)21-9-7-14(8-10-21)12-20(3)4/h5-6,11,13-14,19H,7-10,12H2,1-4H3.
What are the key properties of 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine?
1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine has a molecular weight of 309.88 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-N-methylethanamine is sourced from PubChem (CID 62910990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).