N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine

C16H27NO2 — CID 104647081

IUPACN-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
SMILESCOCCCCOc1ccc(C)cc1CNC(C)C
InChIInChI=1S/C16H27NO2/c1-13(2)17-12-15-11-14(3)7-8-16(15)19-10-6-5-9-18-4/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3
InChIKeyQVUXRUMGGAPOET-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.30
Rot. Bonds9

About N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine

N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine (PubChem CID 104647081) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
PubChem CID104647081
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
SMILESCOCCCCOc1ccc(C)cc1CNC(C)C
InChIInChI=1S/C16H27NO2/c1-13(2)17-12-15-11-14(3)7-8-16(15)19-10-6-5-9-18-4/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3
InChIKeyQVUXRUMGGAPOET-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.30
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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Related Compounds

N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]propan-2-amine
CID 81105702
N-[[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 63326742
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872
N-[[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]methyl]propan-2-amine
CID 55204171
N-[[2-(3-methoxy-3-methylbutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 103032811
methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
N,N-dimethyl-3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 63323400
N-[[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158505
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
1-[2-(4-methoxybutoxy)-5-methylphenyl]butan-2-amine
CID 104648841
propan-2-yl 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63323185

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine (CID 104647081) is N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine is COCCCCOc1ccc(C)cc1CNC(C)C.
What is the InChIKey of N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine?
The InChIKey is QVUXRUMGGAPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-13(2)17-12-15-11-14(3)7-8-16(15)19-10-6-5-9-18-4/h7-8,11,13,17H,5-6,9-10,12H2,1-4H3.
What are the key properties of N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine?
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine has a molecular weight of 265.40 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 104647081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).