3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine

C16H27NO3 — CID 115623175

IUPAC3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
SMILESCOc1cc(OC)c(OC)cc1CNC(C)C(C)(C)C
InChIInChI=1S/C16H27NO3/c1-11(16(2,3)4)17-10-12-8-14(19-6)15(20-7)9-13(12)18-5/h8-9,11,17H,10H2,1-7H3
InChIKeyVVMTVTXZPYKLOO-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.24
Rot. Bonds6

About 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine

3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine (PubChem CID 115623175) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
PubChem CID115623175
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
SMILESCOc1cc(OC)c(OC)cc1CNC(C)C(C)(C)C
InChIInChI=1S/C16H27NO3/c1-11(16(2,3)4)17-10-12-8-14(19-6)15(20-7)9-13(12)18-5/h8-9,11,17H,10H2,1-7H3
InChIKeyVVMTVTXZPYKLOO-UHFFFAOYSA-N
XLogP3.24
TPSA39.72 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623243
4-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103701021
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
N-[(4-methoxynaphthalen-1-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104827856
N-[(2,4,5-trimethoxyphenyl)methyl]hexan-2-amine
CID 62198160
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623081
N-[(2-methylpropan-2-yl)oxy]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 82719803
1,1-dicyclopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 28660596
1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17293395
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
CID 43398782
(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
N-[(2,5-dimethoxy-4-methylphenyl)methyl]propan-2-amine
CID 95446206

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine (CID 115623175) is 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine is COc1cc(OC)c(OC)cc1CNC(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
The InChIKey is VVMTVTXZPYKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(16(2,3)4)17-10-12-8-14(19-6)15(20-7)9-13(12)18-5/h8-9,11,17H,10H2,1-7H3.
What are the key properties of 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine?
3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine has a molecular weight of 281.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 115623175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).