N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine

C16H27NO — CID 114013308

IUPACN-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)ccc1OC(C)CCC
InChIInChI=1S/C16H27NO/c1-5-7-14(4)18-16-9-8-13(3)11-15(16)12-17-10-6-2/h8-9,11,14,17H,5-7,10,12H2,1-4H3
InChIKeyXYRPSGFDUHCCMN-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.06
Rot. Bonds8

About N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine

N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 114013308) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID114013308
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)ccc1OC(C)CCC
InChIInChI=1S/C16H27NO/c1-5-7-14(4)18-16-9-8-13(3)11-15(16)12-17-10-6-2/h8-9,11,14,17H,5-7,10,12H2,1-4H3
InChIKeyXYRPSGFDUHCCMN-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.06
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

2-methoxy-N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]ethanamine
CID 107891033
N-[(2-butan-2-yloxy-5-methylphenyl)methyl]-2-methoxyethanamine
CID 63325059
N-[(4-methoxy-3-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890766
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013330
N-[[2-(2-fluoroethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 80699310
N-[[2-(2-ethoxyethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 63323300
N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 63323347
N-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 60744416
N-[[2-[2-(diethylamino)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 63323050
4-methyl-2-pentan-2-yloxyaniline
CID 102980406
N-[(3,5-dimethyl-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890682
N-[[5-methyl-2-(2-phenylethoxy)phenyl]methyl]propan-1-amine
CID 63486581

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine (CID 114013308) is N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine is CCCNCc1cc(C)ccc1OC(C)CCC.
What is the InChIKey of N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is XYRPSGFDUHCCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-7-14(4)18-16-9-8-13(3)11-15(16)12-17-10-6-2/h8-9,11,14,17H,5-7,10,12H2,1-4H3.
What are the key properties of N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine?
N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114013308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).