N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine

C12H15BrClNO — CID 81495268

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESClc1ccc(CNCC2CCCO2)c(Br)c1
InChIInChI=1S/C12H15BrClNO/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-16-11/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyFHFCCNOODWIIIO-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.37
Rot. Bonds4

About N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 81495268) has the molecular formula C12H15BrClNO and a molecular weight of 304.61 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID81495268
Molecular FormulaC12H15BrClNO
Molecular Weight304.61 g/mol
Exact Mass303.00
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESClc1ccc(CNCC2CCCO2)c(Br)c1
InChIInChI=1S/C12H15BrClNO/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-16-11/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyFHFCCNOODWIIIO-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4722191
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458212
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66531178
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride
CID 22328123
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187254

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 81495268) is N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine is Clc1ccc(CNCC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is FHFCCNOODWIIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-16-11/h3-4,6,11,15H,1-2,5,7-8H2.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 304.61 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 81495268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).