6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H17Cl2NO — CID 43621794

IUPAC6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)NC1CCCOc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C13H17Cl2NO/c1-8(2)16-11-4-3-5-17-12-7-9(14)6-10(15)13(11)12/h6-8,11,16H,3-5H2,1-2H3
InChIKeyZEQDMMCJLXMDAA-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.21
Rot. Bonds2

About 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43621794) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43621794
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(C)NC1CCCOc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C13H17Cl2NO/c1-8(2)16-11-4-3-5-17-12-7-9(14)6-10(15)13(11)12/h6-8,11,16H,3-5H2,1-2H3
InChIKeyZEQDMMCJLXMDAA-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 43621790
7-chloro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79982699
N-propan-2-yl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzoxepin-9-amine
CID 43512398
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107285280
4-(5,7-dichloro-3,4-dihydro-2H-chromen-4-yl)-6-ethylpyrimidin-2-amine
CID 175166675
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
8-chloro-6-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 60970604
3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476785
5,8-dichloro-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 61287710
7-chloro-8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82717073
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43621794) is 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC(C)NC1CCCOc2cc(Cl)cc(Cl)c21.
What is the InChIKey of 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ZEQDMMCJLXMDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-8(2)16-11-4-3-5-17-12-7-9(14)6-10(15)13(11)12/h6-8,11,16H,3-5H2,1-2H3.
What are the key properties of 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 274.19 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43621794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).