2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline

C17H18ClNO2 — CID 66251501

IUPAC2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
SMILESCc1cccc(Cl)c1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18ClNO2/c1-12-4-2-5-14(18)17(12)19-11-13-6-7-15-16(10-13)21-9-3-8-20-15/h2,4-7,10,19H,3,8-9,11H2,1H3
InChIKeyYKDJEWHBVMILQV-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.42
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline (PubChem CID 66251501) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
PubChem CID66251501
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
SMILESCc1cccc(Cl)c1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18ClNO2/c1-12-4-2-5-14(18)17(12)19-11-13-6-7-15-16(10-13)21-9-3-8-20-15/h2,4-7,10,19H,3,8-9,11H2,1H3
InChIKeyYKDJEWHBVMILQV-UHFFFAOYSA-N
XLogP4.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N,N-dimethyl-1,4-benzenediamine
CID 2215308
N-(2-Chloro-phenyl)-3-cyclopentyloxy-4-methoxy-thiobenzamide
CID 10361249
N-(4-Chlorophenyl)-3,4-dimethoxybenzylamine
CID 4367631
3-cyclopentyloxy-N-(2,6-dichlorophenyl)-4-methoxybenzenecarbothioamide
CID 44588256
N-(3-chloro-5-ethoxy-4-methoxybenzyl)-N-[4-(1-pyrrolidinyl)phenyl]amine
CID 979664
1-(3,4-Dimethoxy-benzyl)-4-(2-chlorophenyl)piperazine
CID 115944
(3-Chloro-4-ethoxy-5-methoxybenzyl)[4-(1-pyrrolidinyl)phenyl]amine
CID 979661
N-(3-ethoxy-4-methoxybenzyl)aniline
CID 775305
N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N-(3-chloro-4-methylphenyl)amine
CID 1750363
N-(3-Chlorophenyl)veratrylamine
CID 592111
3-chloro-N-(3-iodo-4,5-dimethoxybenzyl)aniline
CID 1241910
5-chloro-N-(3-iodo-4,5-dimethoxybenzyl)-2-methylaniline
CID 1319229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline (CID 66251501) is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline is Cc1cccc(Cl)c1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline?
The InChIKey is YKDJEWHBVMILQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-4-2-5-14(18)17(12)19-11-13-6-7-15-16(10-13)21-9-3-8-20-15/h2,4-7,10,19H,3,8-9,11H2,1H3.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline?
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline has a molecular weight of 303.79 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline is sourced from PubChem (CID 66251501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).