4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine

C16H27NO3 — CID 115850047

IUPAC4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
SMILESCOc1ccc(C(N)CCC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C16H27NO3/c1-16(2,3)10-9-12(17)11-7-8-13(18-4)15(20-6)14(11)19-5/h7-8,12H,9-10,17H2,1-6H3
InChIKeyHZDUOKPAQRVVOW-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.54
Rot. Bonds6

About 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine

4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine (PubChem CID 115850047) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
PubChem CID115850047
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
SMILESCOc1ccc(C(N)CCC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C16H27NO3/c1-16(2,3)10-9-12(17)11-7-8-13(18-4)15(20-6)14(11)19-5/h7-8,12H,9-10,17H2,1-6H3
InChIKeyHZDUOKPAQRVVOW-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-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
CID 171219374
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
CID 115849727
1-(2,3-dimethoxyphenyl)-4-methoxy-4-methylpentan-1-amine
CID 103031814
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
4-methoxy-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol
CID 103028273
1-(2,4-dimethoxy-3-methylphenyl)-3-methylbutane-1,3-diamine
CID 116933582
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine?
The IUPAC name of 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine (CID 115850047) is 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine.
What is the SMILES notation for 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine?
The canonical SMILES for 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine is COc1ccc(C(N)CCC(C)(C)C)c(OC)c1OC.
What is the InChIKey of 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine?
The InChIKey is HZDUOKPAQRVVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2,3)10-9-12(17)11-7-8-13(18-4)15(20-6)14(11)19-5/h7-8,12H,9-10,17H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine?
4,4-dimethyl-1-(2,3,4-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-(2,3,4-trimethoxyphenyl)pentan-1-amine is sourced from PubChem (CID 115850047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).