5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine

C18H31N3 — CID 104681822

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
SMILESCc1cccc(N2CCN(CC(C)CCCN)CC2)c1C
InChIInChI=1S/C18H31N3/c1-15(6-5-9-19)14-20-10-12-21(13-11-20)18-8-4-7-16(2)17(18)3/h4,7-8,15H,5-6,9-14,19H2,1-3H3
InChIKeyMQVVCKXJZCURSM-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.80
Rot. Bonds6

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine (PubChem CID 104681822) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
PubChem CID104681822
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
SMILESCc1cccc(N2CCN(CC(C)CCCN)CC2)c1C
InChIInChI=1S/C18H31N3/c1-15(6-5-9-19)14-20-10-12-21(13-11-20)18-8-4-7-16(2)17(18)3/h4,7-8,15H,5-6,9-14,19H2,1-3H3
InChIKeyMQVVCKXJZCURSM-UHFFFAOYSA-N
XLogP2.80
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
4-methyl-5-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-amine
CID 104681774
1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-amine
CID 102550761
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
methyl 2-bromo-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoate
CID 81091395
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine (CID 104681822) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine is Cc1cccc(N2CCN(CC(C)CCCN)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine?
The InChIKey is MQVVCKXJZCURSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-15(6-5-9-19)14-20-10-12-21(13-11-20)18-8-4-7-16(2)17(18)3/h4,7-8,15H,5-6,9-14,19H2,1-3H3.
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 104681822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).