N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine

C16H27NO — CID 43276756

IUPACN-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)c(OC(C)CC)c(C)c1
InChIInChI=1S/C16H27NO/c1-6-8-17-11-15-9-12(3)16(13(4)10-15)18-14(5)7-2/h9-10,14,17H,6-8,11H2,1-5H3
InChIKeyJSBQXPMCWXUQDN-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.98
Rot. Bonds7

About N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine

N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 43276756) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID43276756
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)c(OC(C)CC)c(C)c1
InChIInChI=1S/C16H27NO/c1-6-8-17-11-15-9-12(3)16(13(4)10-15)18-14(5)7-2/h9-10,14,17H,6-8,11H2,1-5H3
InChIKeyJSBQXPMCWXUQDN-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.98
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-[(3,5-dimethyl-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890682
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 63501583
N-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
N-[(2-butan-2-yloxy-6-methyl-4-pyridinyl)methyl]propan-1-amine
CID 113379516
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-propylpropanamide
CID 43276703
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine (CID 43276756) is N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine is CCCNCc1cc(C)c(OC(C)CC)c(C)c1.
What is the InChIKey of N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is JSBQXPMCWXUQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-8-17-11-15-9-12(3)16(13(4)10-15)18-14(5)7-2/h9-10,14,17H,6-8,11H2,1-5H3.
What are the key properties of N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine?
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).