N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine

C13H28N2O — CID 107163643

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCC1(C)CCN(C)CC1
InChIInChI=1S/C13H28N2O/c1-13(6-9-15(2)10-7-13)12-14-8-4-5-11-16-3/h14H,4-12H2,1-3H3
InChIKeyZKNFYYUDPXYMOP-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds7

About N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine

N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine (PubChem CID 107163643) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine
PubChem CID107163643
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCC1(C)CCN(C)CC1
InChIInChI=1S/C13H28N2O/c1-13(6-9-15(2)10-7-13)12-14-8-4-5-11-16-3/h14H,4-12H2,1-3H3
InChIKeyZKNFYYUDPXYMOP-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine (CID 107163643) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine is COCCCCNCC1(C)CCN(C)CC1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine?
The InChIKey is ZKNFYYUDPXYMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(6-9-15(2)10-7-13)12-14-8-4-5-11-16-3/h14H,4-12H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 107163643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).