2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline

C16H15BrClNO — CID 103479154

IUPAC2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
SMILESClc1cccc(NCC2OCCc3ccccc32)c1Br
InChIInChI=1S/C16H15BrClNO/c17-16-13(18)6-3-7-14(16)19-10-15-12-5-2-1-4-11(12)8-9-20-15/h1-7,15,19H,8-10H2
InChIKeyDJSJVDBFRCRWAC-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.83
Rot. Bonds3

About 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline

2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline (PubChem CID 103479154) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
PubChem CID103479154
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
SMILESClc1cccc(NCC2OCCc3ccccc32)c1Br
InChIInChI=1S/C16H15BrClNO/c17-16-13(18)6-3-7-14(16)19-10-15-12-5-2-1-4-11(12)8-9-20-15/h1-7,15,19H,8-10H2
InChIKeyDJSJVDBFRCRWAC-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 65023578
1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759846
(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81374878
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
2-bromo-3-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)aniline
CID 103479061
(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81378066
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde
CID 115955703

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
The IUPAC name of 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline (CID 103479154) is 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
The canonical SMILES for 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline is Clc1cccc(NCC2OCCc3ccccc32)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
The InChIKey is DJSJVDBFRCRWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c17-16-13(18)6-3-7-14(16)19-10-15-12-5-2-1-4-11(12)8-9-20-15/h1-7,15,19H,8-10H2.
What are the key properties of 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline?
2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline has a molecular weight of 352.66 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline is sourced from PubChem (CID 103479154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).