(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine

C13H18BrNO — CID 97167860

IUPAC(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
SMILESCN[C@H]1CCOC[C@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO/c1-15-13-6-7-16-9-11(13)8-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13+/m1/s1
InChIKeyRDWJAHBUSKYAKC-YPMHNXCESA-N
MW284.20 g/mol
LogP2.62
Rot. Bonds3

About (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine

(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 97167860) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
PubChem CID97167860
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
SMILESCN[C@H]1CCOC[C@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO/c1-15-13-6-7-16-9-11(13)8-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13+/m1/s1
InChIKeyRDWJAHBUSKYAKC-YPMHNXCESA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine (CID 97167860) is (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine is CN[C@H]1CCOC[C@H]1Cc1ccc(Br)cc1.
What is the InChIKey of (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is RDWJAHBUSKYAKC-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18BrNO/c1-15-13-6-7-16-9-11(13)8-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine?
(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 284.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 97167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).