3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine

C18H31N3 — CID 60760102

IUPAC3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCc1cccc(CNCC(C(C)C)N2CCN(C)CC2)c1
InChIInChI=1S/C18H31N3/c1-15(2)18(21-10-8-20(4)9-11-21)14-19-13-17-7-5-6-16(3)12-17/h5-7,12,15,18-19H,8-11,13-14H2,1-4H3
InChIKeyVMTOYPQHSPQEQJ-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.36
Rot. Bonds6

About 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine

3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine (PubChem CID 60760102) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
PubChem CID60760102
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCc1cccc(CNCC(C(C)C)N2CCN(C)CC2)c1
InChIInChI=1S/C18H31N3/c1-15(2)18(21-10-8-20(4)9-11-21)14-19-13-17-7-5-6-16(3)12-17/h5-7,12,15,18-19H,8-11,13-14H2,1-4H3
InChIKeyVMTOYPQHSPQEQJ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43100371
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
CID 94193713
3-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 94249189
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115652029
2-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 28728842
2-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54893417
4-methyl-1-[(3-methylphenyl)methylamino]pentan-2-ol
CID 103631788
1-(1-methyl-2,3-dihydroindol-5-yl)-N-[(3-methylphenyl)methyl]methanamine
CID 62094945
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-(3-methylphenyl)methanamine
CID 103992171
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686083
2-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 43110036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine (CID 60760102) is 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine is Cc1cccc(CNCC(C(C)C)N2CCN(C)CC2)c1.
What is the InChIKey of 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
The InChIKey is VMTOYPQHSPQEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-15(2)18(21-10-8-20(4)9-11-21)14-19-13-17-7-5-6-16(3)12-17/h5-7,12,15,18-19H,8-11,13-14H2,1-4H3.
What are the key properties of 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 60760102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).