N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine

C17H28N2O — CID 104960962

IUPACN-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H28N2O/c1-4-9-18-10-16-5-7-17(8-6-16)13-19-11-14(2)20-15(3)12-19/h5-8,14-15,18H,4,9-13H2,1-3H3/t14-,15+
InChIKeyCZTNKDFJDWORFM-GASCZTMLSA-N
MW276.42 g/mol
LogP2.80
Rot. Bonds6

About N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine

N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine (PubChem CID 104960962) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
PubChem CID104960962
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H28N2O/c1-4-9-18-10-16-5-7-17(8-6-16)13-19-11-14(2)20-15(3)12-19/h5-8,14-15,18H,4,9-13H2,1-3H3/t14-,15+
InChIKeyCZTNKDFJDWORFM-GASCZTMLSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.80
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

N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine
CID 115562146
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
N-[2-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105347945
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 55639634
N-[(4-bromophenyl)methyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butan-1-amine
CID 94939280
N-[[4-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62435983
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118
N-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62420584
N-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 106532067
N-[[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 64583399

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine (CID 104960962) is N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine?
The InChIKey is CZTNKDFJDWORFM-GASCZTMLSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-9-18-10-16-5-7-17(8-6-16)13-19-11-14(2)20-15(3)12-19/h5-8,14-15,18H,4,9-13H2,1-3H3/t14-,15+.
What are the key properties of N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine?
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 104960962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).