(3-bromophenyl)-(oxan-4-yl)methanamine

C12H16BrNO — CID 63934860

IUPAC(3-bromophenyl)-(oxan-4-yl)methanamine
SMILESNC(c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)12(14)9-4-6-15-7-5-9/h1-3,8-9,12H,4-7,14H2
InChIKeyONGTYHVSRWFHRR-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.88
Rot. Bonds2

About (3-bromophenyl)-(oxan-4-yl)methanamine

(3-bromophenyl)-(oxan-4-yl)methanamine (PubChem CID 63934860) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (3-bromophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(3-bromophenyl)-(oxan-4-yl)methanamine
PubChem CID63934860
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(3-bromophenyl)-(oxan-4-yl)methanamine
SMILESNC(c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)12(14)9-4-6-15-7-5-9/h1-3,8-9,12H,4-7,14H2
InChIKeyONGTYHVSRWFHRR-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromophenyl)-cyclopropylmethanamine;hydrochloride
CID 166600425
(S)-(3-bromophenyl)-cyclobutylmethanamine;hydrochloride
CID 171218741
(S)-(3-bromophenyl)-cyclohexylmethanamine
CID 93312550
(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
(S)-(3-fluorophenyl)-(oxan-4-yl)methanamine
CID 95255362
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
[(3-bromophenyl)-(oxan-4-yl)methyl]hydrazine
CID 105197946
[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine
CID 116937010
(3-cyclobutylphenyl)-(oxan-4-yl)methanamine
CID 114603376
3-[amino-(3-bromophenyl)methyl]cyclobutan-1-amine
CID 116937412
(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
CID 94891825
4-[(R)-amino(oxan-4-yl)methyl]-2-bromophenol
CID 131552717

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (3-bromophenyl)-(oxan-4-yl)methanamine (CID 63934860) is (3-bromophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (3-bromophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (3-bromophenyl)-(oxan-4-yl)methanamine is NC(c1cccc(Br)c1)C1CCOCC1.
What is the InChIKey of (3-bromophenyl)-(oxan-4-yl)methanamine?
The InChIKey is ONGTYHVSRWFHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)12(14)9-4-6-15-7-5-9/h1-3,8-9,12H,4-7,14H2.
What are the key properties of (3-bromophenyl)-(oxan-4-yl)methanamine?
(3-bromophenyl)-(oxan-4-yl)methanamine has a molecular weight of 270.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 63934860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).