3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine

C12H27NO — CID 138567145

IUPAC3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine
SMILESCCC[C@](C)(OCCCN)C(C)(C)C
InChIInChI=1S/C12H27NO/c1-6-8-12(5,11(2,3)4)14-10-7-9-13/h6-10,13H2,1-5H3/t12-/m0/s1
InChIKeyDYFAEFVALIUAPR-LBPRGKRZSA-N
MW201.35 g/mol
LogP2.96
Rot. Bonds6

About 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine

3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine (PubChem CID 138567145) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine
PubChem CID138567145
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine
SMILESCCC[C@](C)(OCCCN)C(C)(C)C
InChIInChI=1S/C12H27NO/c1-6-8-12(5,11(2,3)4)14-10-7-9-13/h6-10,13H2,1-5H3/t12-/m0/s1
InChIKeyDYFAEFVALIUAPR-LBPRGKRZSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
4-[3-(3-aminopropoxy)-3-methylpentoxy]-4-methylhexan-1-amine
CID 143332737
5,6-dibutoxy-5,6-dimethyldecane
CID 152500539
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylhexan-1-amine
CID 90861062
4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 18672802
3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropan-1-amine
CID 88578913
3-[2-(3-aminopropoxy)-2-methylpropoxy]-3-methylbutan-1-amine
CID 126734021
3-[4-(2-butoxyethoxy)butoxy]propan-1-amine
CID 118457159
3-(15-dodecoxypentadecoxy)propan-1-amine
CID 87645067
2-[1,1-bis(2-aminoethoxy)butoxy]ethanamine
CID 151090377
3-(3-aminopropoxy)propan-1-amine;ethane
CID 23031033
1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide
CID 174106439

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine?
The IUPAC name of 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine (CID 138567145) is 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine?
The canonical SMILES for 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine is CCC[C@](C)(OCCCN)C(C)(C)C.
What is the InChIKey of 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine?
The InChIKey is DYFAEFVALIUAPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H27NO/c1-6-8-12(5,11(2,3)4)14-10-7-9-13/h6-10,13H2,1-5H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine?
3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine has a molecular weight of 201.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,2,3-trimethylhexan-3-yl]oxypropan-1-amine is sourced from PubChem (CID 138567145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).