N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine

C18H28N4O2 — CID 126802415

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2cn(C(C)(C)C)nn2)c(C)c1OC
InChIInChI=1S/C18H28N4O2/c1-12-15(8-9-16(23-6)17(12)24-7)13(2)19-10-14-11-22(21-20-14)18(3,4)5/h8-9,11,13,19H,10H2,1-7H3
InChIKeyWCYHDIGXGNONTL-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.21
Rot. Bonds6

About N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine

N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine (PubChem CID 126802415) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine
PubChem CID126802415
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2cn(C(C)(C)C)nn2)c(C)c1OC
InChIInChI=1S/C18H28N4O2/c1-12-15(8-9-16(23-6)17(12)24-7)13(2)19-10-14-11-22(21-20-14)18(3,4)5/h8-9,11,13,19H,10H2,1-7H3
InChIKeyWCYHDIGXGNONTL-UHFFFAOYSA-N
XLogP3.21
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 103398918
(1S)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 103399284
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 103398582
N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline
CID 103398997
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 103399204
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 103398596
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81397730
1-(2,5-dimethoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62757409
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
(1R)-N-[(1-tert-butyltriazol-4-yl)methyl]-1-cycloheptylethanamine
CID 103399276
N-[(1-tert-butyltriazol-4-yl)methyl]hex-5-yn-3-amine
CID 103399399

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine (CID 126802415) is N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine is COc1ccc(C(C)NCc2cn(C(C)(C)C)nn2)c(C)c1OC.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine?
The InChIKey is WCYHDIGXGNONTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12-15(8-9-16(23-6)17(12)24-7)13(2)19-10-14-11-22(21-20-14)18(3,4)5/h8-9,11,13,19H,10H2,1-7H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine?
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine has a molecular weight of 332.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(3,4-dimethoxy-2-methylphenyl)ethanamine is sourced from PubChem (CID 126802415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).