1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine

C13H20ClN3 — CID 62910177

IUPAC1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyBSCPDVJVKYETSE-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.11
Rot. Bonds2

About 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine

1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 62910177) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
PubChem CID62910177
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyBSCPDVJVKYETSE-UHFFFAOYSA-N
XLogP2.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 62908663
(1R)-1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanamine
CID 78934597
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
(1R)-1-[3-chloro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 63368236
1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
CID 79188821
(1S)-1-[3-chloro-4-(4,4-diethylpiperidin-1-yl)phenyl]ethanamine
CID 78944491
1-[4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorophenyl]ethanamine
CID 63532102
(1R)-1-[3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethanamine
CID 63368334
(1S)-1-[3-chloro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanamine
CID 114237230
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63623731

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine (CID 62910177) is 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine is CC(N)c1ccc(N2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is BSCPDVJVKYETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 253.78 g/mol, XLogP of 2.11, 2 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-methylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 62910177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).