(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine

C14H20BrNO3 — CID 98485911

IUPAC(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
SMILESCOc1cc(Br)c(CN[C@H]2CCCOC2)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-17-13-6-10(12(15)7-14(13)18-2)8-16-11-4-3-5-19-9-11/h6-7,11,16H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyFCIVISNYLHFGLX-NSHDSACASA-N
MW330.22 g/mol
LogP2.73
Rot. Bonds5

About (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine

(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine (PubChem CID 98485911) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
PubChem CID98485911
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
SMILESCOc1cc(Br)c(CN[C@H]2CCCOC2)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-17-13-6-10(12(15)7-14(13)18-2)8-16-11-4-3-5-19-9-11/h6-7,11,16H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyFCIVISNYLHFGLX-NSHDSACASA-N
XLogP2.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 55188586
N-[(5-bromo-2-methoxyphenyl)methyl]oxan-3-amine
CID 63360472
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
CID 80716888
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
CID 95986911
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[(2,4,5-trimethylphenyl)methyl]oxan-3-amine
CID 55189666
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63453715
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
CID 55188959
N-[(2-bromophenyl)methyl]oxan-3-amine
CID 63360139
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine?
The IUPAC name of (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine (CID 98485911) is (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine.
What is the SMILES notation for (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine?
The canonical SMILES for (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine is COc1cc(Br)c(CN[C@H]2CCCOC2)cc1OC.
What is the InChIKey of (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine?
The InChIKey is FCIVISNYLHFGLX-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-17-13-6-10(12(15)7-14(13)18-2)8-16-11-4-3-5-19-9-11/h6-7,11,16H,3-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine?
(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine has a molecular weight of 330.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine is sourced from PubChem (CID 98485911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).