N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline

C17H23NO — CID 65170013

IUPACN-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline
SMILESC#Cc1cccc(NC2CC(OCC)C2(C)CC)c1
InChIInChI=1S/C17H23NO/c1-5-13-9-8-10-14(11-13)18-15-12-16(19-7-3)17(15,4)6-2/h1,8-11,15-16,18H,6-7,12H2,2-4H3
InChIKeySHXBGXWCIAGUDN-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.67
Rot. Bonds5

About N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline

N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline (PubChem CID 65170013) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline
PubChem CID65170013
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC NameN-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline
SMILESC#Cc1cccc(NC2CC(OCC)C2(C)CC)c1
InChIInChI=1S/C17H23NO/c1-5-13-9-8-10-14(11-13)18-15-12-16(19-7-3)17(15,4)6-2/h1,8-11,15-16,18H,6-7,12H2,2-4H3
InChIKeySHXBGXWCIAGUDN-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376095
3-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzamide
CID 65167560
2,6-dichloro-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)aniline
CID 65467782
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-4-methylsulfanylaniline
CID 65170411
[3-[[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]methyl]phenyl]methanol
CID 107229736
2,6-dichloro-4-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]phenol
CID 107679223
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-6-fluoropyridin-2-amine
CID 116812956
N-but-3-ynyl-3-ethoxy-2-ethyl-2-methylcyclobutan-1-amine
CID 65169189
5-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 65168199
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-4-fluoro-2-methylaniline
CID 65168180
4-chloro-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-methylaniline
CID 65167941
5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile
CID 82708652

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline?
The IUPAC name of N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline (CID 65170013) is N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline.
What is the SMILES notation for N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline?
The canonical SMILES for N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline is C#Cc1cccc(NC2CC(OCC)C2(C)CC)c1.
What is the InChIKey of N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline?
The InChIKey is SHXBGXWCIAGUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-5-13-9-8-10-14(11-13)18-15-12-16(19-7-3)17(15,4)6-2/h1,8-11,15-16,18H,6-7,12H2,2-4H3.
What are the key properties of N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline?
N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline has a molecular weight of 257.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-3-ethynylaniline is sourced from PubChem (CID 65170013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).