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

C12H13BrClNO — CID 107619335

IUPAC4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
SMILESClc1cc(NCC2CCC=CO2)ccc1Br
InChIInChI=1S/C12H13BrClNO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2
InChIKeyFGWWILBAKXKHGA-UHFFFAOYSA-N
MW302.60 g/mol
LogP4.21
Rot. Bonds3

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

4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline (PubChem CID 107619335) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
PubChem CID107619335
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
SMILESClc1cc(NCC2CCC=CO2)ccc1Br
InChIInChI=1S/C12H13BrClNO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2
InChIKeyFGWWILBAKXKHGA-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline
CID 65433520
2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
CID 62065988
3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
CID 55030643
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 62064568
N-(3,4-dihydro-2H-pyran-2-ylmethyl)thiophen-3-amine
CID 66350323
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylisoindole-1,3-dione
CID 62064873
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methyl-1,3-benzoxazol-5-amine
CID 62066523
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 62064398
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propan-2-yloxyaniline
CID 62064376
5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
CID 62066171

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline (CID 107619335) is 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline is Clc1cc(NCC2CCC=CO2)ccc1Br.
What is the InChIKey of 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
The InChIKey is FGWWILBAKXKHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2.
What are the key properties of 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline has a molecular weight of 302.60 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline is sourced from PubChem (CID 107619335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).