1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine

C14H18ClNO2 — CID 55031996

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
SMILESNC(CC1CC1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C14H18ClNO2/c15-11-8-14-13(17-4-1-5-18-14)7-10(11)12(16)6-9-2-3-9/h7-9,12H,1-6,16H2
InChIKeyIYDCYQJZMOYSJT-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.30
Rot. Bonds3

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine (PubChem CID 55031996) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
PubChem CID55031996
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
SMILESNC(CC1CC1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C14H18ClNO2/c15-11-8-14-13(17-4-1-5-18-14)7-10(11)12(16)6-9-2-3-9/h7-9,12H,1-6,16H2
InChIKeyIYDCYQJZMOYSJT-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
CID 63011221
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63444731
1-(2-chloro-4,5-dimethylphenyl)-2-cyclobutylethanamine
CID 103163306
4-[(1R)-1-amino-2-cyclopropylethyl]-3-chloro-N,N-dimethylaniline
CID 171212628
1-(2-chloro-4,5-difluorophenyl)-2-cycloheptylethanamine
CID 107476113
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine (CID 55031996) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine is NC(CC1CC1)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine?
The InChIKey is IYDCYQJZMOYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-11-8-14-13(17-4-1-5-18-14)7-10(11)12(16)6-9-2-3-9/h7-9,12H,1-6,16H2.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine has a molecular weight of 267.76 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine is sourced from PubChem (CID 55031996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).