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

C15H21BrClNO — CID 115567999

IUPACN-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Br)c1)C1CCOCC1
InChIInChI=1S/C15H21BrClNO/c1-2-7-18-15(11-5-8-19-9-6-11)12-3-4-14(17)13(16)10-12/h3-4,10-11,15,18H,2,5-9H2,1H3
InChIKeyNIEQDCPUBAWWCI-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.57
Rot. Bonds5

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

N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 115567999) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
PubChem CID115567999
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(Br)c1)C1CCOCC1
InChIInChI=1S/C15H21BrClNO/c1-2-7-18-15(11-5-8-19-9-6-11)12-3-4-14(17)13(16)10-12/h3-4,10-11,15,18H,2,5-9H2,1H3
InChIKeyNIEQDCPUBAWWCI-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-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193
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-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 107945816
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027860
N-[(4-fluoro-3-methoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855741
N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115847097
N-[oxan-4-yl-(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 62906368
(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
CID 115566537
N-[(3-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 55131786
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]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine (CID 115567999) is N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(Br)c1)C1CCOCC1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The InChIKey is NIEQDCPUBAWWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-2-7-18-15(11-5-8-19-9-6-11)12-3-4-14(17)13(16)10-12/h3-4,10-11,15,18H,2,5-9H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
N-[(3-bromo-4-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-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).