(2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine

C12H27NO — CID 29013950

IUPAC(2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine
SMILESCCCCCN[C@@H](C)CC(C)(C)OC
InChIInChI=1S/C12H27NO/c1-6-7-8-9-13-11(2)10-12(3,4)14-5/h11,13H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyVDTPSPHLIAWMPM-NSHDSACASA-N
MW201.35 g/mol
LogP2.97
Rot. Bonds8

About (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine

(2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine (PubChem CID 29013950) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine.

Molecular Properties

Compound Name(2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine
PubChem CID29013950
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name(2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine
SMILESCCCCCN[C@@H](C)CC(C)(C)OC
InChIInChI=1S/C12H27NO/c1-6-7-8-9-13-11(2)10-12(3,4)14-5/h11,13H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyVDTPSPHLIAWMPM-NSHDSACASA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine?
The IUPAC name of (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine (CID 29013950) is (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine.
What is the SMILES notation for (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine?
The canonical SMILES for (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine is CCCCCN[C@@H](C)CC(C)(C)OC.
What is the InChIKey of (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine?
The InChIKey is VDTPSPHLIAWMPM-NSHDSACASA-N. The full InChI is InChI=1S/C12H27NO/c1-6-7-8-9-13-11(2)10-12(3,4)14-5/h11,13H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine?
(2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine has a molecular weight of 201.35 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-methyl-N-pentylpentan-2-amine is sourced from PubChem (CID 29013950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).