N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride

C9H22ClNO — CID 138987514

IUPACN-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride
SMILESCNCCCCOC(C)(C)C.Cl
InChIInChI=1S/C9H21NO.ClH/c1-9(2,3)11-8-6-5-7-10-4;/h10H,5-8H2,1-4H3;1H
InChIKeyXKJOEIYMKLLZSV-UHFFFAOYSA-N
MW195.73 g/mol
LogP2.22
Rot. Bonds5

About N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride

N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride (PubChem CID 138987514) has the molecular formula C9H22ClNO and a molecular weight of 195.73 g/mol. Its IUPAC name is N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride
PubChem CID138987514
Molecular FormulaC9H22ClNO
Molecular Weight195.73 g/mol
Exact Mass195.14
IUPAC NameN-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride
SMILESCNCCCCOC(C)(C)C.Cl
InChIInChI=1S/C9H21NO.ClH/c1-9(2,3)11-8-6-5-7-10-4;/h10H,5-8H2,1-4H3;1H
InChIKeyXKJOEIYMKLLZSV-UHFFFAOYSA-N
XLogP2.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
The IUPAC name of N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride (CID 138987514) is N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride is CNCCCCOC(C)(C)C.Cl.
What is the InChIKey of N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
The InChIKey is XKJOEIYMKLLZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO.ClH/c1-9(2,3)11-8-6-5-7-10-4;/h10H,5-8H2,1-4H3;1H.
What are the key properties of N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride has a molecular weight of 195.73 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride is sourced from PubChem (CID 138987514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).