N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine

C16H25ClN2 — CID 43633399

IUPACN-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H25ClN2/c1-3-19(4-2)9-8-18-16-11-14(12-16)13-6-5-7-15(17)10-13/h5-7,10,14,16,18H,3-4,8-9,11-12H2,1-2H3
InChIKeyWNQPJXCKOISOMQ-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.52
Rot. Bonds7

About N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine

N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 43633399) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine
PubChem CID43633399
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H25ClN2/c1-3-19(4-2)9-8-18-16-11-14(12-16)13-6-5-7-15(17)10-13/h5-7,10,14,16,18H,3-4,8-9,11-12H2,1-2H3
InChIKeyWNQPJXCKOISOMQ-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine (CID 43633399) is N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is WNQPJXCKOISOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-19(4-2)9-8-18-16-11-14(12-16)13-6-5-7-15(17)10-13/h5-7,10,14,16,18H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine?
N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 280.84 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 43633399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).