N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine

C17H28N2 — CID 62135677

IUPACN-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC(C)CC2)cc1C
InChIInChI=1S/C17H28N2/c1-4-9-18-13-16-5-6-17(12-15(16)3)19-10-7-14(2)8-11-19/h5-6,12,14,18H,4,7-11,13H2,1-3H3
InChIKeyHQHSWRRZSHXYSQ-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.73
Rot. Bonds5

About N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine

N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 62135677) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID62135677
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC NameN-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC(C)CC2)cc1C
InChIInChI=1S/C17H28N2/c1-4-9-18-13-16-5-6-17(12-15(16)3)19-10-7-14(2)8-11-19/h5-6,12,14,18H,4,7-11,13H2,1-3H3
InChIKeyHQHSWRRZSHXYSQ-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(azocan-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134161
N-[[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62930040
N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 63633408
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 62135343
2-methoxy-N-[[2-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 55148767
1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 63059803
N-[[4-(3-ethylmorpholin-4-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134182
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154
2-methoxy-N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63058721
N-[[4-(4-ethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-2-amine
CID 62134046
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-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine (CID 62135677) is N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCC(C)CC2)cc1C.
What is the InChIKey of N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is HQHSWRRZSHXYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-9-18-13-16-5-6-17(12-15(16)3)19-10-7-14(2)8-11-19/h5-6,12,14,18H,4,7-11,13H2,1-3H3.
What are the key properties of N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 260.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62135677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).