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

C17H18ClNO2 — CID 60868600

IUPAC2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2ccc3c(c2)OCCCO3)c(Cl)c1
InChIInChI=1S/C17H18ClNO2/c1-12-3-5-15(14(18)9-12)19-11-13-4-6-16-17(10-13)21-8-2-7-20-16/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyHVSHSEBAPRJOAY-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.42
Rot. Bonds3

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

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline (PubChem CID 60868600) 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)-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
PubChem CID60868600
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2ccc3c(c2)OCCCO3)c(Cl)c1
InChIInChI=1S/C17H18ClNO2/c1-12-3-5-15(14(18)9-12)19-11-13-4-6-16-17(10-13)21-8-2-7-20-16/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyHVSHSEBAPRJOAY-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
CID 60868787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline (CID 60868600) is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline is Cc1ccc(NCc2ccc3c(c2)OCCCO3)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline?
The InChIKey is HVSHSEBAPRJOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-3-5-15(14(18)9-12)19-11-13-4-6-16-17(10-13)21-8-2-7-20-16/h3-6,9-10,19H,2,7-8,11H2,1H3.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline?
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-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)-4-methylaniline is sourced from PubChem (CID 60868600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).