(4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine

C14H31NO — CID 129107357

IUPAC(4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine
SMILESCCCC[C@](C)(N)C(CC)CCOCCC
InChIInChI=1S/C14H31NO/c1-5-8-10-14(4,15)13(7-3)9-12-16-11-6-2/h13H,5-12,15H2,1-4H3/t13?,14-/m0/s1
InChIKeyPFCRGWXQEDVJGX-KZUDCZAMSA-N
MW229.41 g/mol
LogP3.74
Rot. Bonds10

About (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine

(4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine (PubChem CID 129107357) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine.

Molecular Properties

Compound Name(4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine
PubChem CID129107357
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name(4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine
SMILESCCCC[C@](C)(N)C(CC)CCOCCC
InChIInChI=1S/C14H31NO/c1-5-8-10-14(4,15)13(7-3)9-12-16-11-6-2/h13H,5-12,15H2,1-4H3/t13?,14-/m0/s1
InChIKeyPFCRGWXQEDVJGX-KZUDCZAMSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.74
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 (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine?
The IUPAC name of (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine (CID 129107357) is (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine.
What is the SMILES notation for (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine?
The canonical SMILES for (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine is CCCC[C@](C)(N)C(CC)CCOCCC.
What is the InChIKey of (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine?
The InChIKey is PFCRGWXQEDVJGX-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H31NO/c1-5-8-10-14(4,15)13(7-3)9-12-16-11-6-2/h13H,5-12,15H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine?
(4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine has a molecular weight of 229.41 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-ethyl-4-methyl-1-propoxyoctan-4-amine is sourced from PubChem (CID 129107357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).