N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine

C16H28N2O — CID 115202794

IUPACN-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCOc1c(C)cc(CCNCC(C)CCN)cc1C
InChIInChI=1S/C16H28N2O/c1-12(5-7-17)11-18-8-6-15-9-13(2)16(19-4)14(3)10-15/h9-10,12,18H,5-8,11,17H2,1-4H3
InChIKeyPVTNGGUBIQZEQU-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.43
Rot. Bonds8

About N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine

N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine (PubChem CID 115202794) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
PubChem CID115202794
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCOc1c(C)cc(CCNCC(C)CCN)cc1C
InChIInChI=1S/C16H28N2O/c1-12(5-7-17)11-18-8-6-15-9-13(2)16(19-4)14(3)10-15/h9-10,12,18H,5-8,11,17H2,1-4H3
InChIKeyPVTNGGUBIQZEQU-UHFFFAOYSA-N
XLogP2.43
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
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-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198805
3-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122359
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202568
[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methanol
CID 115229389
6-(4-methoxy-3,5-dimethylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 83048538
N-[2-(2,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202717
N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202719
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202766
N'-[2-(2-methoxy-3,4,6-trimethylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198816
N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202326
4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-1-ol
CID 115217828

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine (CID 115202794) is N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine is COc1c(C)cc(CCNCC(C)CCN)cc1C.
What is the InChIKey of N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine?
The InChIKey is PVTNGGUBIQZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12(5-7-17)11-18-8-6-15-9-13(2)16(19-4)14(3)10-15/h9-10,12,18H,5-8,11,17H2,1-4H3.
What are the key properties of N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine?
N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).