N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine

C20H35NO2 — CID 54807740

IUPACN-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C20H35NO2/c1-5-6-7-8-9-10-13-21-15-18-11-12-19(20(14-18)22-4)23-16-17(2)3/h11-12,14,17,21H,5-10,13,15-16H2,1-4H3
InChIKeyMIPZCEIOMLEHDS-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.18
Rot. Bonds13

About N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine

N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine (PubChem CID 54807740) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
PubChem CID54807740
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC NameN-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C20H35NO2/c1-5-6-7-8-9-10-13-21-15-18-11-12-19(20(14-18)22-4)23-16-17(2)3/h11-12,14,17,21H,5-10,13,15-16H2,1-4H3
InChIKeyMIPZCEIOMLEHDS-UHFFFAOYSA-N
XLogP5.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.18
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-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine?
The IUPAC name of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine (CID 54807740) is N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine is CCCCCCCCNCc1ccc(OCC(C)C)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine?
The InChIKey is MIPZCEIOMLEHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-5-6-7-8-9-10-13-21-15-18-11-12-19(20(14-18)22-4)23-16-17(2)3/h11-12,14,17,21H,5-10,13,15-16H2,1-4H3.
What are the key properties of N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine?
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine has a molecular weight of 321.51 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine is sourced from PubChem (CID 54807740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).