N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine

C18H31NO2 — CID 104647029

IUPACN-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCCCOc1c(C)cc(CNCC(C)C)cc1C
InChIInChI=1S/C18H31NO2/c1-14(2)12-19-13-17-10-15(3)18(16(4)11-17)21-9-7-6-8-20-5/h10-11,14,19H,6-9,12-13H2,1-5H3
InChIKeyWZPIOGHDMKFFER-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.85
Rot. Bonds10

About N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine

N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 104647029) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID104647029
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCCCOc1c(C)cc(CNCC(C)C)cc1C
InChIInChI=1S/C18H31NO2/c1-14(2)12-19-13-17-10-15(3)18(16(4)11-17)21-9-7-6-8-20-5/h10-11,14,19H,6-9,12-13H2,1-5H3
InChIKeyWZPIOGHDMKFFER-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.85
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-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678
N-[[4-(methoxymethoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 65365718
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
N-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
N-[[2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112610263
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine (CID 104647029) is N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine is COCCCCOc1c(C)cc(CNCC(C)C)cc1C.
What is the InChIKey of N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is WZPIOGHDMKFFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-14(2)12-19-13-17-10-15(3)18(16(4)11-17)21-9-7-6-8-20-5/h10-11,14,19H,6-9,12-13H2,1-5H3.
What are the key properties of N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104647029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).