N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine

C15H21BrClNO — CID 107945816

IUPACN-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Br)c1)C1CCOCC1
InChIInChI=1S/C15H21BrClNO/c1-2-5-18-15(11-3-6-19-7-4-11)12-8-13(16)10-14(17)9-12/h8-11,15,18H,2-7H2,1H3
InChIKeyLYSBMYYBCXVPMT-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.57
Rot. Bonds5

About N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine

N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 107945816) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
PubChem CID107945816
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Br)c1)C1CCOCC1
InChIInChI=1S/C15H21BrClNO/c1-2-5-18-15(11-3-6-19-7-4-11)12-8-13(16)10-14(17)9-12/h8-11,15,18H,2-7H2,1H3
InChIKeyLYSBMYYBCXVPMT-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-5-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 107945548
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115567999
N-[cyclohexyl-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 114981576
N-[(3-bromo-4-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856010
N-[(4-chloro-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 107993179
N-[(3-bromo-5-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981193
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[(3-bromo-5-methylphenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990900
N-[oxan-4-yl(pyridazin-4-yl)methyl]propan-1-amine
CID 105147199
N-[(4-fluoro-3-methoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855741
N-[oxan-4-yl-(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 62906368
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine (CID 107945816) is N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)cc(Br)c1)C1CCOCC1.
What is the InChIKey of N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The InChIKey is LYSBMYYBCXVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-2-5-18-15(11-3-6-19-7-4-11)12-8-13(16)10-14(17)9-12/h8-11,15,18H,2-7H2,1H3.
What are the key properties of N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine has a molecular weight of 346.70 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 107945816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).