3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine

C18H38N4O2S — CID 167295596

IUPAC3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine
SMILESCSN1CCO[C@@H](CN(C)CCC(C)N2CCO[C@H](CN(C)C)C2)C1
InChIInChI=1S/C18H38N4O2S/c1-16(21-8-10-23-17(14-21)12-19(2)3)6-7-20(4)13-18-15-22(25-5)9-11-24-18/h16-18H,6-15H2,1-5H3/t16?,17-,18+/m1/s1
InChIKeyVZXIOIWIJMAGQC-RWZMTBSZSA-N
MW374.60 g/mol
LogP0.94
Rot. Bonds9

About 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine

3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine (PubChem CID 167295596) has the molecular formula C18H38N4O2S and a molecular weight of 374.60 g/mol. Its IUPAC name is 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine
PubChem CID167295596
Molecular FormulaC18H38N4O2S
Molecular Weight374.60 g/mol
Exact Mass374.27
IUPAC Name3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine
SMILESCSN1CCO[C@@H](CN(C)CCC(C)N2CCO[C@H](CN(C)C)C2)C1
InChIInChI=1S/C18H38N4O2S/c1-16(21-8-10-23-17(14-21)12-19(2)3)6-7-20(4)13-18-15-22(25-5)9-11-24-18/h16-18H,6-15H2,1-5H3/t16?,17-,18+/m1/s1
InChIKeyVZXIOIWIJMAGQC-RWZMTBSZSA-N
XLogP0.94
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(dimethylamino)methyl]morpholin-4-yl]propan-1-amine
CID 83831938
2-ethyl-4-methylsulfanylmorpholine
CID 123392140
2-[[(2S)-4-[(2R)-butan-2-yl]morpholin-2-yl]methyl-methylamino]acetamide
CID 124875467
N,N-dimethyl-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 123749859
1-[[methyl-[(4-propan-2-ylmorpholin-2-yl)methyl]amino]methyl]cyclopentan-1-ol
CID 115772887
3-(2-ethylmorpholin-4-yl)butan-1-amine
CID 60913991
(2R)-N-cyclohexyl-2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-ethylpropanamide
CID 95346765
N-[(4-ethylmorpholin-2-yl)methyl]-N-methylpropan-1-amine
CID 142615879
1-cyclopropyl-N-methyl-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethane-1,2-diamine
CID 116653050
N'-[(4-ethylmorpholin-2-yl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 79171078
N-ethyl-3-(2-ethylmorpholin-4-yl)butan-1-amine
CID 62434087
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]propanamide
CID 95329138

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine?
The IUPAC name of 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine (CID 167295596) is 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine.
What is the SMILES notation for 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine?
The canonical SMILES for 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine is CSN1CCO[C@@H](CN(C)CCC(C)N2CCO[C@H](CN(C)C)C2)C1.
What is the InChIKey of 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine?
The InChIKey is VZXIOIWIJMAGQC-RWZMTBSZSA-N. The full InChI is InChI=1S/C18H38N4O2S/c1-16(21-8-10-23-17(14-21)12-19(2)3)6-7-20(4)13-18-15-22(25-5)9-11-24-18/h16-18H,6-15H2,1-5H3/t16?,17-,18+/m1/s1.
What are the key properties of 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine?
3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine has a molecular weight of 374.60 g/mol, XLogP of 0.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-methyl-N-[[(2S)-4-methylsulfanylmorpholin-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 167295596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).