(2S,3S)-3-ethenyl-5-methylhexan-2-amine

C9H19N — CID 87516093

IUPAC(2S,3S)-3-ethenyl-5-methylhexan-2-amine
SMILESC=C[C@H](CC(C)C)[C@H](C)N
InChIInChI=1S/C9H19N/c1-5-9(8(4)10)6-7(2)3/h5,7-9H,1,6,10H2,2-4H3/t8-,9+/m0/s1
InChIKeyUDQCELWFWVVLOV-DTWKUNHWSA-N
MW141.26 g/mol
LogP2.18
Rot. Bonds4

About (2S,3S)-3-ethenyl-5-methylhexan-2-amine

(2S,3S)-3-ethenyl-5-methylhexan-2-amine (PubChem CID 87516093) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is (2S,3S)-3-ethenyl-5-methylhexan-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-ethenyl-5-methylhexan-2-amine
PubChem CID87516093
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Name(2S,3S)-3-ethenyl-5-methylhexan-2-amine
SMILESC=C[C@H](CC(C)C)[C@H](C)N
InChIInChI=1S/C9H19N/c1-5-9(8(4)10)6-7(2)3/h5,7-9H,1,6,10H2,2-4H3/t8-,9+/m0/s1
InChIKeyUDQCELWFWVVLOV-DTWKUNHWSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethenyl-5-methylhexan-2-amine?
The IUPAC name of (2S,3S)-3-ethenyl-5-methylhexan-2-amine (CID 87516093) is (2S,3S)-3-ethenyl-5-methylhexan-2-amine.
What is the SMILES notation for (2S,3S)-3-ethenyl-5-methylhexan-2-amine?
The canonical SMILES for (2S,3S)-3-ethenyl-5-methylhexan-2-amine is C=C[C@H](CC(C)C)[C@H](C)N.
What is the InChIKey of (2S,3S)-3-ethenyl-5-methylhexan-2-amine?
The InChIKey is UDQCELWFWVVLOV-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H19N/c1-5-9(8(4)10)6-7(2)3/h5,7-9H,1,6,10H2,2-4H3/t8-,9+/m0/s1.
What are the key properties of (2S,3S)-3-ethenyl-5-methylhexan-2-amine?
(2S,3S)-3-ethenyl-5-methylhexan-2-amine has a molecular weight of 141.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethenyl-5-methylhexan-2-amine is sourced from PubChem (CID 87516093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).