N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine

C12H28N2O — CID 29014276

IUPACN-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOC(C)(C)C[C@H](C)NCCCN(C)C
InChIInChI=1S/C12H28N2O/c1-11(10-12(2,3)15-6)13-8-7-9-14(4)5/h11,13H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyYIUFSNNZNUBEIL-NSHDSACASA-N
MW216.37 g/mol
LogP1.73
Rot. Bonds8

About N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 29014276) has the molecular formula C12H28N2O and a molecular weight of 216.37 g/mol. Its IUPAC name is N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID29014276
Molecular FormulaC12H28N2O
Molecular Weight216.37 g/mol
Exact Mass216.22
IUPAC NameN-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOC(C)(C)C[C@H](C)NCCCN(C)C
InChIInChI=1S/C12H28N2O/c1-11(10-12(2,3)15-6)13-8-7-9-14(4)5/h11,13H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyYIUFSNNZNUBEIL-NSHDSACASA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.73
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-methoxy-4-methyl-N-(2,2,2-trifluoroethyl)pentan-2-amine
CID 43146950
4-methoxy-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine
CID 63226548
4-methoxy-4-methyl-N-(4,4,4-trifluorobutyl)pentan-2-amine
CID 81343377
N-ethyl-1,1,1-trifluoro-4-methoxy-4-methylpentan-2-amine
CID 106676424
1,1,1-trifluoro-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 106676425
N-ethyl-1,1-difluoro-4-methoxy-4-methylpentan-2-amine
CID 106676428
1,1-difluoro-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 106676429
N-(2,2-difluoroethyl)-4-methoxy-4-methylpentan-2-amine
CID 115405679
4-methoxy-4-methyl-N-(4,4,4-trifluorobutan-2-yl)pentan-2-amine
CID 115724126
(2S)-4-methoxy-1-N,4-dimethylpentane-1,2-diamine
CID 88939090
3-methoxy-3-methyl-N-propan-2-ylbutan-1-amine
CID 103019828
4-Methyl-4-[2-(propylamino)propoxy]pentan-2-amine
CID 117782662

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 29014276) is N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine is COC(C)(C)C[C@H](C)NCCCN(C)C.
What is the InChIKey of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is YIUFSNNZNUBEIL-NSHDSACASA-N. The full InChI is InChI=1S/C12H28N2O/c1-11(10-12(2,3)15-6)13-8-7-9-14(4)5/h11,13H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 216.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methoxy-4-methylpentan-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 29014276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).