(3S,6S)-6-ethenyl-1-methylazepan-3-amine

C9H18N2 — CID 174044299

IUPAC(3S,6S)-6-ethenyl-1-methylazepan-3-amine
SMILESC=C[C@@H]1CC[C@H](N)CN(C)C1
InChIInChI=1S/C9H18N2/c1-3-8-4-5-9(10)7-11(2)6-8/h3,8-9H,1,4-7,10H2,2H3/t8-,9+/m1/s1
InChIKeyUCTLYFUMVLLDMK-BDAKNGLRSA-N
MW154.26 g/mol
LogP0.84
Rot. Bonds1

About (3S,6S)-6-ethenyl-1-methylazepan-3-amine

(3S,6S)-6-ethenyl-1-methylazepan-3-amine (PubChem CID 174044299) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (3S,6S)-6-ethenyl-1-methylazepan-3-amine.

Molecular Properties

Compound Name(3S,6S)-6-ethenyl-1-methylazepan-3-amine
PubChem CID174044299
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(3S,6S)-6-ethenyl-1-methylazepan-3-amine
SMILESC=C[C@@H]1CC[C@H](N)CN(C)C1
InChIInChI=1S/C9H18N2/c1-3-8-4-5-9(10)7-11(2)6-8/h3,8-9H,1,4-7,10H2,2H3/t8-,9+/m1/s1
InChIKeyUCTLYFUMVLLDMK-BDAKNGLRSA-N
XLogP0.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S,6S)-6-ethenyl-1-methylazepan-3-amine?
The IUPAC name of (3S,6S)-6-ethenyl-1-methylazepan-3-amine (CID 174044299) is (3S,6S)-6-ethenyl-1-methylazepan-3-amine.
What is the SMILES notation for (3S,6S)-6-ethenyl-1-methylazepan-3-amine?
The canonical SMILES for (3S,6S)-6-ethenyl-1-methylazepan-3-amine is C=C[C@@H]1CC[C@H](N)CN(C)C1.
What is the InChIKey of (3S,6S)-6-ethenyl-1-methylazepan-3-amine?
The InChIKey is UCTLYFUMVLLDMK-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18N2/c1-3-8-4-5-9(10)7-11(2)6-8/h3,8-9H,1,4-7,10H2,2H3/t8-,9+/m1/s1.
What are the key properties of (3S,6S)-6-ethenyl-1-methylazepan-3-amine?
(3S,6S)-6-ethenyl-1-methylazepan-3-amine has a molecular weight of 154.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-ethenyl-1-methylazepan-3-amine is sourced from PubChem (CID 174044299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).