N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine

C13H17BrClNO — CID 107619416

IUPACN-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
SMILESCCC1CC(Nc2ccc(Br)c(Cl)c2)CCO1
InChIInChI=1S/C13H17BrClNO/c1-2-11-7-10(5-6-17-11)16-9-3-4-12(14)13(15)8-9/h3-4,8,10-11,16H,2,5-7H2,1H3
InChIKeyNNTKCANJKXNKSS-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.47
Rot. Bonds3

About N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine

N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine (PubChem CID 107619416) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
PubChem CID107619416
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
SMILESCCC1CC(Nc2ccc(Br)c(Cl)c2)CCO1
InChIInChI=1S/C13H17BrClNO/c1-2-11-7-10(5-6-17-11)16-9-3-4-12(14)13(15)8-9/h3-4,8,10-11,16H,2,5-7H2,1H3
InChIKeyNNTKCANJKXNKSS-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2-propyloxan-4-amine
CID 107619417
N-(3,5-dichloro-4-fluorophenyl)-2-propyloxan-4-amine
CID 107572986
4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 65482793
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
CID 107619654
N-(4-bromo-3-chlorophenyl)-1-ethylazepan-4-amine
CID 107619168
3-chloro-N-(3-ethylcyclopentyl)-4-methylaniline
CID 64502448
N-(2,6-dichlorophenyl)-2-propyloxan-4-amine
CID 65468926
N-(2,5-difluoro-4-methylphenyl)-2-ethyloxan-4-amine
CID 103585048
N-(3-chloro-4-ethylphenyl)oxan-4-amine
CID 118362486
(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine
CID 125141031
2-ethyl-N-[(1S)-1-(3-fluorophenyl)ethyl]oxan-4-amine
CID 81365028
N-(4-bromo-3-chlorophenyl)-2-(oxolan-2-yl)acetamide
CID 103824726

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine (CID 107619416) is N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine is CCC1CC(Nc2ccc(Br)c(Cl)c2)CCO1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
The InChIKey is NNTKCANJKXNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-2-11-7-10(5-6-17-11)16-9-3-4-12(14)13(15)8-9/h3-4,8,10-11,16H,2,5-7H2,1H3.
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine has a molecular weight of 318.64 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine is sourced from PubChem (CID 107619416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).