2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine

C17H29NO3 — CID 102610003

IUPAC2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(CNCC(C)(C)C(C)C)c(OC)c1OC
InChIInChI=1S/C17H29NO3/c1-12(2)17(3,4)11-18-10-13-8-9-14(19-5)16(21-7)15(13)20-6/h8-9,12,18H,10-11H2,1-7H3
InChIKeyOKQVBSZZLWBNEQ-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.48
Rot. Bonds8

About 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine

2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine (PubChem CID 102610003) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine
PubChem CID102610003
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(CNCC(C)(C)C(C)C)c(OC)c1OC
InChIInChI=1S/C17H29NO3/c1-12(2)17(3,4)11-18-10-13-8-9-14(19-5)16(21-7)15(13)20-6/h8-9,12,18H,10-11H2,1-7H3
InChIKeyOKQVBSZZLWBNEQ-UHFFFAOYSA-N
XLogP3.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 114941178
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
3,3-dimethyl-4-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 103708140
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
1-[(2,3-dimethoxyphenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 111118479
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
CID 79003454
N'-methyl-N'-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 62635743
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-propan-2-yl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43400025
N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
CID 115866344
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17209007

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine (CID 102610003) is 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine is COc1ccc(CNCC(C)(C)C(C)C)c(OC)c1OC.
What is the InChIKey of 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine?
The InChIKey is OKQVBSZZLWBNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12(2)17(3,4)11-18-10-13-8-9-14(19-5)16(21-7)15(13)20-6/h8-9,12,18H,10-11H2,1-7H3.
What are the key properties of 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine?
2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 102610003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).