2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline

C22H28N2O3 — CID 172908698

IUPAC2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline
SMILESC#CCOc1ccccc1CNCCc1cc(OC)c(N(C)C)cc1OC
InChIInChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
InChIKeyNDHJMNFRHQYXKX-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.11
Rot. Bonds10

About 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline

2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline (PubChem CID 172908698) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline.

Molecular Properties

Compound Name2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline
PubChem CID172908698
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline
SMILESC#CCOc1ccccc1CNCCc1cc(OC)c(N(C)C)cc1OC
InChIInChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
InChIKeyNDHJMNFRHQYXKX-UHFFFAOYSA-N
XLogP3.11
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

25N-Nbome
CID 118536028
1-(2,5-Dimethoxy-4-methylphenyl)piperazine
CID 13599004
8-Methyl-3,4-dihydro-2H-1,5-dioxa-4-aza-anthracen-6-one
CID 788071
1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea
CID 122182192
N-(2,5-dimethoxyphenyl)-N'-(3-methoxybenzyl)thiourea
CID 899558
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3-ethylphenoxy)acetamide
CID 7922646
1-(2,5-Dimethoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514749
N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
CID 71717140
N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
CID 71718372
4-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
CID 122179922
1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-phenylurea
CID 122182191
N-(2,5-Dimethoxyphenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 807400

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline?
The IUPAC name of 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline (CID 172908698) is 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline.
What is the SMILES notation for 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline?
The canonical SMILES for 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline is C#CCOc1ccccc1CNCCc1cc(OC)c(N(C)C)cc1OC.
What is the InChIKey of 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline?
The InChIKey is NDHJMNFRHQYXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3.
What are the key properties of 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline?
2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline has a molecular weight of 368.48 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N,N-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline is sourced from PubChem (CID 172908698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).