N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine

C22H31N3 — CID 56824367

IUPACN-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
SMILESCc1ccc(CNC(CN2CCN(C)CC2)c2ccccc2)cc1C
InChIInChI=1S/C22H31N3/c1-18-9-10-20(15-19(18)2)16-23-22(21-7-5-4-6-8-21)17-25-13-11-24(3)12-14-25/h4-10,15,22-23H,11-14,16-17H2,1-3H3
InChIKeyCXGHIOKDTIFPFV-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.38
Rot. Bonds6

About N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine

N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine (PubChem CID 56824367) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
PubChem CID56824367
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
SMILESCc1ccc(CNC(CN2CCN(C)CC2)c2ccccc2)cc1C
InChIInChI=1S/C22H31N3/c1-18-9-10-20(15-19(18)2)16-23-22(21-7-5-4-6-8-21)17-25-13-11-24(3)12-14-25/h4-10,15,22-23H,11-14,16-17H2,1-3H3
InChIKeyCXGHIOKDTIFPFV-UHFFFAOYSA-N
XLogP3.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine (CID 56824367) is N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine is Cc1ccc(CNC(CN2CCN(C)CC2)c2ccccc2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The InChIKey is CXGHIOKDTIFPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-18-9-10-20(15-19(18)2)16-23-22(21-7-5-4-6-8-21)17-25-13-11-24(3)12-14-25/h4-10,15,22-23H,11-14,16-17H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine has a molecular weight of 337.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine is sourced from PubChem (CID 56824367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).