5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline

C13H16BrNO — CID 62066171

IUPAC5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
SMILESCc1ccc(Br)cc1NCC1CCC=CO1
InChIInChI=1S/C13H16BrNO/c1-10-5-6-11(14)8-13(10)15-9-12-4-2-3-7-16-12/h3,5-8,12,15H,2,4,9H2,1H3
InChIKeyPMNXIHNSUKVLLO-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.86
Rot. Bonds3

About 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline

5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline (PubChem CID 62066171) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
PubChem CID62066171
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
SMILESCc1ccc(Br)cc1NCC1CCC=CO1
InChIInChI=1S/C13H16BrNO/c1-10-5-6-11(14)8-13(10)15-9-12-4-2-3-7-16-12/h3,5-8,12,15H,2,4,9H2,1H3
InChIKeyPMNXIHNSUKVLLO-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)propan-2-amine
CID 62064914
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4,5-dimethoxy-2-methylaniline
CID 62066354
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-difluoroaniline
CID 62066136
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
1-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 62064908
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline
CID 65433520
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 55030692
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208623
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
CID 62064419
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62065247
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenyl]carbamate
CID 107240161

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline?
The IUPAC name of 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline (CID 62066171) is 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline.
What is the SMILES notation for 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline?
The canonical SMILES for 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline is Cc1ccc(Br)cc1NCC1CCC=CO1.
What is the InChIKey of 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline?
The InChIKey is PMNXIHNSUKVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10-5-6-11(14)8-13(10)15-9-12-4-2-3-7-16-12/h3,5-8,12,15H,2,4,9H2,1H3.
What are the key properties of 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline?
5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline has a molecular weight of 282.18 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline is sourced from PubChem (CID 62066171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).