1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine

C18H31N3 — CID 97053955

IUPAC1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
SMILESCC(C)Cc1ccc(CNC[C@H]2CN(C)CCN2C)cc1
InChIInChI=1S/C18H31N3/c1-15(2)11-16-5-7-17(8-6-16)12-19-13-18-14-20(3)9-10-21(18)4/h5-8,15,18-19H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyWUMPGCLNVCIRGN-SFHVURJKSA-N
MW289.47 g/mol
LogP2.22
Rot. Bonds6

About 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine

1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine (PubChem CID 97053955) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
PubChem CID97053955
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
SMILESCC(C)Cc1ccc(CNC[C@H]2CN(C)CCN2C)cc1
InChIInChI=1S/C18H31N3/c1-15(2)11-16-5-7-17(8-6-16)12-19-13-18-14-20(3)9-10-21(18)4/h5-8,15,18-19H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyWUMPGCLNVCIRGN-SFHVURJKSA-N
XLogP2.22
TPSA18.51 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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897217
N-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103748214
N-[(4-cyclopropylphenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 79984609
1-(1,4-dimethylpiperazin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 63898350
N-[(3,4-dibromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 115693200
4-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]benzamide
CID 63898951
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897594
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897058
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 63898562
1-(1,4-dimethylpiperazin-2-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936760
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63899108
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 63896870

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine (CID 97053955) is 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine is CC(C)Cc1ccc(CNC[C@H]2CN(C)CCN2C)cc1.
What is the InChIKey of 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine?
The InChIKey is WUMPGCLNVCIRGN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H31N3/c1-15(2)11-16-5-7-17(8-6-16)12-19-13-18-14-20(3)9-10-21(18)4/h5-8,15,18-19H,9-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine?
1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine has a molecular weight of 289.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine is sourced from PubChem (CID 97053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).