N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine

C15H21BrClNO — CID 43690709

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CCCCCC1
InChIInChI=1S/C15H21BrClNO/c1-2-19-15-13(16)9-11(17)10-14(15)18-12-7-5-3-4-6-8-12/h9-10,12,18H,2-8H2,1H3
InChIKeyZYTPFZLKPHGYFP-UHFFFAOYSA-N
MW346.70 g/mol
LogP5.64
Rot. Bonds4

About N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine

N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine (PubChem CID 43690709) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
PubChem CID43690709
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CCCCCC1
InChIInChI=1S/C15H21BrClNO/c1-2-19-15-13(16)9-11(17)10-14(15)18-12-7-5-3-4-6-8-12/h9-10,12,18H,2-8H2,1H3
InChIKeyZYTPFZLKPHGYFP-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.70
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-2-ethoxy-N-(4-ethylcyclohexyl)aniline
CID 63432002
3-bromo-5-chloro-2-ethoxy-N-(3-methoxycyclohexyl)aniline
CID 106871709
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine
CID 54982002
N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
CID 43689268
N-(3-bromo-5-chloro-2-ethoxyphenyl)pyrrolidin-3-amine
CID 79724544
3-bromo-5-chloro-N-(1-cyclohexylethyl)-2-ethoxyaniline
CID 43782643
1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone
CID 43782635
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
CID 43691044
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine
CID 79955714
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43690803
3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline
CID 43689269

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine (CID 43690709) is N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine is CCOc1c(Br)cc(Cl)cc1NC1CCCCCC1.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine?
The InChIKey is ZYTPFZLKPHGYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-2-19-15-13(16)9-11(17)10-14(15)18-12-7-5-3-4-6-8-12/h9-10,12,18H,2-8H2,1H3.
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine?
N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine has a molecular weight of 346.70 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine is sourced from PubChem (CID 43690709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).