N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine

C17H27BrN2O — CID 94939280

IUPACN-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine
SMILESC[C@H]1CN(CCCCNCc2ccc(Br)cc2)C[C@H](C)O1
InChIInChI=1S/C17H27BrN2O/c1-14-12-20(13-15(2)21-14)10-4-3-9-19-11-16-5-7-17(18)8-6-16/h5-8,14-15,19H,3-4,9-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyDEXQTYBONZNHKK-GJZGRUSLSA-N
MW355.32 g/mol
LogP3.43
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine

N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine (PubChem CID 94939280) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine
PubChem CID94939280
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine
SMILESC[C@H]1CN(CCCCNCc2ccc(Br)cc2)C[C@H](C)O1
InChIInChI=1S/C17H27BrN2O/c1-14-12-20(13-15(2)21-14)10-4-3-9-19-11-16-5-7-17(18)8-6-16/h5-8,14-15,19H,3-4,9-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyDEXQTYBONZNHKK-GJZGRUSLSA-N
XLogP3.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)-N-(1H-pyrazol-5-ylmethyl)butan-1-amine
CID 119110486
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
4-(2,6-dimethylmorpholin-4-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]butan-1-amine
CID 119110487
4-(2,6-dimethylmorpholin-4-yl)-N-methylbutan-1-amine
CID 60842262
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
3-(2,6-dimethylmorpholin-4-yl)-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 119109875
4-(2,6-dimethylmorpholin-4-yl)-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine
CID 75493657
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butyl]cyclopropanamine
CID 104960941
2-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]benzamide
CID 119946742
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 95579532
4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine
CID 119106865
4-(2,6-dimethylmorpholin-4-yl)-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 119114881

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine (CID 94939280) is N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine is C[C@H]1CN(CCCCNCc2ccc(Br)cc2)C[C@H](C)O1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine?
The InChIKey is DEXQTYBONZNHKK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-14-12-20(13-15(2)21-14)10-4-3-9-19-11-16-5-7-17(18)8-6-16/h5-8,14-15,19H,3-4,9-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine?
N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine is sourced from PubChem (CID 94939280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).