N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine

C15H25NO — CID 54797369

IUPACN-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OCC(C)C)c1
InChIInChI=1S/C15H25NO/c1-4-5-9-16-11-14-7-6-8-15(10-14)17-12-13(2)3/h6-8,10,13,16H,4-5,9,11-12H2,1-3H3
InChIKeyJRJZSPQBWDZQFK-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.61
Rot. Bonds8

About N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine

N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine (PubChem CID 54797369) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
PubChem CID54797369
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OCC(C)C)c1
InChIInChI=1S/C15H25NO/c1-4-5-9-16-11-14-7-6-8-15(10-14)17-12-13(2)3/h6-8,10,13,16H,4-5,9,11-12H2,1-3H3
InChIKeyJRJZSPQBWDZQFK-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.61
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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Related Compounds

N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-(furan-2-ylmethyl)-1-[3-(2-methylpropoxy)phenyl]methanamine
CID 39360428
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
1-[3-(2-methylpropoxy)phenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54798947
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine (CID 54797369) is N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine is CCCCNCc1cccc(OCC(C)C)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine?
The InChIKey is JRJZSPQBWDZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-5-9-16-11-14-7-6-8-15(10-14)17-12-13(2)3/h6-8,10,13,16H,4-5,9,11-12H2,1-3H3.
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine?
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 54797369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).