N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine

C14H19BrClNO — CID 115855995

IUPACN-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1Cl)C1CCOCC1
InChIInChI=1S/C14H19BrClNO/c1-2-17-14(10-5-7-18-8-6-10)12-9-11(15)3-4-13(12)16/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyHGFVFGFXKHPACQ-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.18
Rot. Bonds4

About N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine

N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 115855995) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
PubChem CID115855995
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1Cl)C1CCOCC1
InChIInChI=1S/C14H19BrClNO/c1-2-17-14(10-5-7-18-8-6-10)12-9-11(15)3-4-13(12)16/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyHGFVFGFXKHPACQ-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-chlorophenyl)-cyclopropylmethyl]ethanamine
CID 104994290
N-[(5-bromo-2-chlorophenyl)-cycloheptylmethyl]ethanamine
CID 105027844
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193
N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107138915
N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 63936493
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
N-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 62907060
1-(5-bromo-2-ethoxyphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 62905298
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667
N-[cyclohexyl-(2,5-dichlorophenyl)methyl]ethanamine
CID 43492976
N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855904

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine (CID 115855995) is N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine is CCNC(c1cc(Br)ccc1Cl)C1CCOCC1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is HGFVFGFXKHPACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-2-17-14(10-5-7-18-8-6-10)12-9-11(15)3-4-13(12)16/h3-4,9-10,14,17H,2,5-8H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine has a molecular weight of 332.67 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 115855995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).