4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine

C16H25ClN2O — CID 64851917

IUPAC4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCCOC1CC(Nc2cc(Cl)ccc2N(C)C)C1(C)C
InChIInChI=1S/C16H25ClN2O/c1-6-20-15-10-14(16(15,2)3)18-12-9-11(17)7-8-13(12)19(4)5/h7-9,14-15,18H,6,10H2,1-5H3
InChIKeyKLEZORWXRCMSLF-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.02
Rot. Bonds5

About 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine

4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 64851917) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID64851917
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCCOC1CC(Nc2cc(Cl)ccc2N(C)C)C1(C)C
InChIInChI=1S/C16H25ClN2O/c1-6-20-15-10-14(16(15,2)3)18-12-9-11(17)7-8-13(12)19(4)5/h7-9,14-15,18H,6,10H2,1-5H3
InChIKeyKLEZORWXRCMSLF-UHFFFAOYSA-N
XLogP4.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine (CID 64851917) is 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine is CCOC1CC(Nc2cc(Cl)ccc2N(C)C)C1(C)C.
What is the InChIKey of 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is KLEZORWXRCMSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-6-20-15-10-14(16(15,2)3)18-12-9-11(17)7-8-13(12)19(4)5/h7-9,14-15,18H,6,10H2,1-5H3.
What are the key properties of 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 296.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 64851917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).