2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline

C12H15BrClNO — CID 82835785

IUPAC2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCC1CCC(CNc2ccc(Cl)cc2Br)O1
InChIInChI=1S/C12H15BrClNO/c1-8-2-4-10(16-8)7-15-12-5-3-9(14)6-11(12)13/h3,5-6,8,10,15H,2,4,7H2,1H3
InChIKeySQBPFTHOMSHMRL-UHFFFAOYSA-N
MW304.62 g/mol
LogP4.08
Rot. Bonds3

About 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline

2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline (PubChem CID 82835785) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
PubChem CID82835785
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline
SMILESCC1CCC(CNc2ccc(Cl)cc2Br)O1
InChIInChI=1S/C12H15BrClNO/c1-8-2-4-10(16-8)7-15-12-5-3-9(14)6-11(12)13/h3,5-6,8,10,15H,2,4,7H2,1H3
InChIKeySQBPFTHOMSHMRL-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 82834363
2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 107597405
3-methyl-4-[(5-methyloxolan-2-yl)methylamino]phenol
CID 82835467
4-bromo-2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82836352
2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyridin-3-amine
CID 82835678
2-chloro-N-[(5-methyloxolan-2-yl)methyl]pyridin-4-amine
CID 82835481
4-chloro-N-methyl-3-[(5-methyloxolan-2-yl)methylamino]benzamide
CID 82834816
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911
N-[2-fluoro-5-[(5-methyloxolan-2-yl)methylamino]phenyl]methanesulfonamide
CID 82833714
1-(4-chlorophenyl)-2-methyl-N-[(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 82834259
2-chloro-4-methyl-N-[(5-methyloxolan-2-yl)methyl]pyridin-3-amine
CID 82836185

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline (CID 82835785) is 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline is CC1CCC(CNc2ccc(Cl)cc2Br)O1.
What is the InChIKey of 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline?
The InChIKey is SQBPFTHOMSHMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-8-2-4-10(16-8)7-15-12-5-3-9(14)6-11(12)13/h3,5-6,8,10,15H,2,4,7H2,1H3.
What are the key properties of 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline?
2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline has a molecular weight of 304.62 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(5-methyloxolan-2-yl)methyl]aniline is sourced from PubChem (CID 82835785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).