(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

C17H18ClNO2 — CID 82870677

IUPAC(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1ccc(Cl)cc1C(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18ClNO2/c1-11-3-5-13(18)10-14(11)17(19)12-4-6-15-16(9-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8,19H2,1H3
InChIKeyTVULWFFUXSDXMA-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.86
Rot. Bonds2

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

(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 82870677) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID82870677
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1ccc(Cl)cc1C(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18ClNO2/c1-11-3-5-13(18)10-14(11)17(19)12-4-6-15-16(9-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8,19H2,1H3
InChIKeyTVULWFFUXSDXMA-UHFFFAOYSA-N
XLogP3.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
(5-chloro-2-methylphenyl)-(4-chlorophenyl)methanamine
CID 79016195
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 103215186
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 82891172
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 82870677) is (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is Cc1ccc(Cl)cc1C(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is TVULWFFUXSDXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-3-5-13(18)10-14(11)17(19)12-4-6-15-16(9-12)21-8-2-7-20-15/h3-6,9-10,17H,2,7-8,19H2,1H3.
What are the key properties of (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 303.79 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 82870677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).