N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine

C18H31NO2 — CID 106449704

IUPACN-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)c(OCCOCC(C)C)c(C)c1
InChIInChI=1S/C18H31NO2/c1-6-7-19-12-17-10-15(4)18(16(5)11-17)21-9-8-20-13-14(2)3/h10-11,14,19H,6-9,12-13H2,1-5H3
InChIKeyLBSBLNXUGAVPFY-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.85
Rot. Bonds10

About N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine

N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 106449704) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID106449704
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)c(OCCOCC(C)C)c(C)c1
InChIInChI=1S/C18H31NO2/c1-6-7-19-12-17-10-15(4)18(16(5)11-17)21-9-8-20-13-14(2)3/h10-11,14,19H,6-9,12-13H2,1-5H3
InChIKeyLBSBLNXUGAVPFY-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-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339
N-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methanamine
CID 106449258
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine (CID 106449704) is N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(C)c(OCCOCC(C)C)c(C)c1.
What is the InChIKey of N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is LBSBLNXUGAVPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-7-19-12-17-10-15(4)18(16(5)11-17)21-9-8-20-13-14(2)3/h10-11,14,19H,6-9,12-13H2,1-5H3.
What are the key properties of N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-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-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106449704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).