N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine

C14H19BrClNO — CID 113337193

IUPACN-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)C1CCOCC1
InChIInChI=1S/C14H19BrClNO/c1-2-17-14(10-5-7-18-8-6-10)11-3-4-13(16)12(15)9-11/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyWQNYZKPOKQBQAH-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.18
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine

N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 113337193) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
PubChem CID113337193
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)C1CCOCC1
InChIInChI=1S/C14H19BrClNO/c1-2-17-14(10-5-7-18-8-6-10)11-3-4-13(16)12(15)9-11/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyWQNYZKPOKQBQAH-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-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115567999
N-[(3-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 55131786
N-[(3,4-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276509
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[(3-bromo-4-chlorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 115567623
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640
N-[(3-bromo-4-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856010
(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
CID 115566537
N-[(4-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 62906192
N-[(4-chloro-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 107993179
1-(3-bromo-4-chlorophenyl)-1-cyclopropyl-N-methylmethanamine
CID 115567170

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine (CID 113337193) is N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Br)c1)C1CCOCC1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is WQNYZKPOKQBQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-2-17-14(10-5-7-18-8-6-10)11-3-4-13(16)12(15)9-11/h3-4,9-10,14,17H,2,5-8H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine?
N-[(3-bromo-4-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-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 113337193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).