N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine

C18H31N3 — CID 114538629

IUPACN-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
SMILESCc1cc(N2CC(C)N(C)C(C)C2)ccc1CNC(C)C
InChIInChI=1S/C18H31N3/c1-13(2)19-10-17-7-8-18(9-14(17)3)21-11-15(4)20(6)16(5)12-21/h7-9,13,15-16,19H,10-12H2,1-6H3
InChIKeyFVWSOOZNBHKCTL-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.02
Rot. Bonds4

About N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine

N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 114538629) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID114538629
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
SMILESCc1cc(N2CC(C)N(C)C(C)C2)ccc1CNC(C)C
InChIInChI=1S/C18H31N3/c1-13(2)19-10-17-7-8-18(9-14(17)3)21-11-15(4)20(6)16(5)12-21/h7-9,13,15-16,19H,10-12H2,1-6H3
InChIKeyFVWSOOZNBHKCTL-UHFFFAOYSA-N
XLogP3.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
N,N-dimethyl-1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-amine
CID 63165115
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
N-[[4-(2-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62135020
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670433
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 107457091
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 65319981
N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 63633586
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 62134031
N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 63633408
[1-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 116635458
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine
CID 115560663

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine (CID 114538629) is N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine is Cc1cc(N2CC(C)N(C)C(C)C2)ccc1CNC(C)C.
What is the InChIKey of N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is FVWSOOZNBHKCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-13(2)19-10-17-7-8-18(9-14(17)3)21-11-15(4)20(6)16(5)12-21/h7-9,13,15-16,19H,10-12H2,1-6H3.
What are the key properties of N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine?
N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 289.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114538629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).