(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride

C13H23Cl2N3 — CID 67403541

IUPAC(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
SMILESC[C@H](N)c1ccc(N2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C13H21N3.2ClH/c1-11(14)12-3-5-13(6-4-12)16-9-7-15(2)8-10-16;;/h3-6,11H,7-10,14H2,1-2H3;2*1H/t11-;;/m0../s1
InChIKeyBKYWPKRFNLDRNN-IDMXKUIJSA-N
MW292.25 g/mol
LogP2.30
Rot. Bonds2

About (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride

(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride (PubChem CID 67403541) has the molecular formula C13H23Cl2N3 and a molecular weight of 292.25 g/mol. Its IUPAC name is (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
PubChem CID67403541
Molecular FormulaC13H23Cl2N3
Molecular Weight292.25 g/mol
Exact Mass291.13
IUPAC Name(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
SMILESC[C@H](N)c1ccc(N2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C13H21N3.2ClH/c1-11(14)12-3-5-13(6-4-12)16-9-7-15(2)8-10-16;;/h3-6,11H,7-10,14H2,1-2H3;2*1H/t11-;;/m0../s1
InChIKeyBKYWPKRFNLDRNN-IDMXKUIJSA-N
XLogP2.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-phenylpiperazin-1-yl)phenyl]ethanamine
CID 43188772
1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]propan-1-amine
CID 113242060
1-[4-(4-tert-butylpiperazin-1-yl)phenyl]ethanamine
CID 61432785
4-[4-[(1S)-1-aminoethyl]phenyl]-1-methylpiperazin-2-one
CID 78997047
4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
CID 64693857
1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 55189063
3-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 170876139
(1S)-1-[4-(4-tert-butylpiperidin-1-yl)phenyl]ethanamine
CID 63368975
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
1-[4-(1-fluoro-2,2-dimethylpropyl)phenyl]-4-methylpiperazine
CID 71102032

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride?
The IUPAC name of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride (CID 67403541) is (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride.
What is the SMILES notation for (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride?
The canonical SMILES for (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride is C[C@H](N)c1ccc(N2CCN(C)CC2)cc1.Cl.Cl.
What is the InChIKey of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride?
The InChIKey is BKYWPKRFNLDRNN-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H21N3.2ClH/c1-11(14)12-3-5-13(6-4-12)16-9-7-15(2)8-10-16;;/h3-6,11H,7-10,14H2,1-2H3;2*1H/t11-;;/m0../s1.
What are the key properties of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride?
(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride has a molecular weight of 292.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride is sourced from PubChem (CID 67403541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).