4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine

C16H27NO3 — CID 115849727

IUPAC4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
SMILESCOc1cc(OC)c(C(N)CCC(C)(C)C)cc1OC
InChIInChI=1S/C16H27NO3/c1-16(2,3)8-7-12(17)11-9-14(19-5)15(20-6)10-13(11)18-4/h9-10,12H,7-8,17H2,1-6H3
InChIKeyMOEFMCAGWLVKFK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.54
Rot. Bonds6

About 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine

4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine (PubChem CID 115849727) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
PubChem CID115849727
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
SMILESCOc1cc(OC)c(C(N)CCC(C)(C)C)cc1OC
InChIInChI=1S/C16H27NO3/c1-16(2,3)8-7-12(17)11-9-14(19-5)15(20-6)10-13(11)18-4/h9-10,12H,7-8,17H2,1-6H3
InChIKeyMOEFMCAGWLVKFK-UHFFFAOYSA-N
XLogP3.54
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538
3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933618
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 66517496
4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 115850047
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
1-(2,4,5-trimethoxyphenyl)hex-5-en-1-amine
CID 104986654
1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
CID 114976960

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine?
The IUPAC name of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine (CID 115849727) is 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine.
What is the SMILES notation for 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine?
The canonical SMILES for 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine is COc1cc(OC)c(C(N)CCC(C)(C)C)cc1OC.
What is the InChIKey of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine?
The InChIKey is MOEFMCAGWLVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2,3)8-7-12(17)11-9-14(19-5)15(20-6)10-13(11)18-4/h9-10,12H,7-8,17H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine?
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine is sourced from PubChem (CID 115849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).