N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine

C14H21BrN2O — CID 107582802

IUPACN-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
SMILESCc1cc(Br)cc(NC(CN)C2CCC(C)O2)c1
InChIInChI=1S/C14H21BrN2O/c1-9-5-11(15)7-12(6-9)17-13(8-16)14-4-3-10(2)18-14/h5-7,10,13-14,17H,3-4,8,16H2,1-2H3
InChIKeyZSQHBYCVWIQJRW-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.06
Rot. Bonds4

About N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine

N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine (PubChem CID 107582802) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
PubChem CID107582802
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
SMILESCc1cc(Br)cc(NC(CN)C2CCC(C)O2)c1
InChIInChI=1S/C14H21BrN2O/c1-9-5-11(15)7-12(6-9)17-13(8-16)14-4-3-10(2)18-14/h5-7,10,13-14,17H,3-4,8,16H2,1-2H3
InChIKeyZSQHBYCVWIQJRW-UHFFFAOYSA-N
XLogP3.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine (CID 107582802) is N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine is Cc1cc(Br)cc(NC(CN)C2CCC(C)O2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The InChIKey is ZSQHBYCVWIQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-9-5-11(15)7-12(6-9)17-13(8-16)14-4-3-10(2)18-14/h5-7,10,13-14,17H,3-4,8,16H2,1-2H3.
What are the key properties of N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine has a molecular weight of 313.24 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-1-(5-methyloxolan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 107582802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).