N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine

C17H29N3 — CID 63633408

IUPACN-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(C)C(C)C2)cc1C
InChIInChI=1S/C17H29N3/c1-5-8-18-12-16-6-7-17(11-14(16)2)20-10-9-19(4)15(3)13-20/h6-7,11,15,18H,5,8-10,12-13H2,1-4H3
InChIKeyGDZFVAKNLKYPLU-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.63
Rot. Bonds5

About N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine

N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine (PubChem CID 63633408) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine
PubChem CID63633408
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(C)C(C)C2)cc1C
InChIInChI=1S/C17H29N3/c1-5-8-18-12-16-6-7-17(11-14(16)2)20-10-9-19(4)15(3)13-20/h6-7,11,15,18H,5,8-10,12-13H2,1-4H3
InChIKeyGDZFVAKNLKYPLU-UHFFFAOYSA-N
XLogP2.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.63
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 63633586
N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 62135677
N-[[4-(azocan-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134161
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 62135343
N-[[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62930040
2-methoxy-N-[[2-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 55148767
2-methoxy-N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63058721
N-[[2-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 63620637
N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114538629
2-[4-[4-(ethylaminomethyl)-3-methylphenyl]piperazin-1-yl]ethanol
CID 62135193
1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
N-[[4-(3-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134182

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine (CID 63633408) is N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCN(C)C(C)C2)cc1C.
What is the InChIKey of N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine?
The InChIKey is GDZFVAKNLKYPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-5-8-18-12-16-6-7-17(11-14(16)2)20-10-9-19(4)15(3)13-20/h6-7,11,15,18H,5,8-10,12-13H2,1-4H3.
What are the key properties of N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine?
N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63633408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).