(2S)-1-[(3R)-oxepan-3-yl]propan-2-amine

C9H19NO — CID 174563872

IUPAC(2S)-1-[(3R)-oxepan-3-yl]propan-2-amine
SMILESC[C@H](N)C[C@H]1CCCCOC1
InChIInChI=1S/C9H19NO/c1-8(10)6-9-4-2-3-5-11-7-9/h8-9H,2-7,10H2,1H3/t8-,9+/m0/s1
InChIKeyBXKQVUWWGPMQFW-DTWKUNHWSA-N
MW157.26 g/mol
LogP1.54
Rot. Bonds2

About (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine

(2S)-1-[(3R)-oxepan-3-yl]propan-2-amine (PubChem CID 174563872) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(3R)-oxepan-3-yl]propan-2-amine
PubChem CID174563872
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name(2S)-1-[(3R)-oxepan-3-yl]propan-2-amine
SMILESC[C@H](N)C[C@H]1CCCCOC1
InChIInChI=1S/C9H19NO/c1-8(10)6-9-4-2-3-5-11-7-9/h8-9H,2-7,10H2,1H3/t8-,9+/m0/s1
InChIKeyBXKQVUWWGPMQFW-DTWKUNHWSA-N
XLogP1.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine?
The IUPAC name of (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine (CID 174563872) is (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine.
What is the SMILES notation for (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine?
The canonical SMILES for (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine is C[C@H](N)C[C@H]1CCCCOC1.
What is the InChIKey of (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine?
The InChIKey is BXKQVUWWGPMQFW-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H19NO/c1-8(10)6-9-4-2-3-5-11-7-9/h8-9H,2-7,10H2,1H3/t8-,9+/m0/s1.
What are the key properties of (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine?
(2S)-1-[(3R)-oxepan-3-yl]propan-2-amine has a molecular weight of 157.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-oxepan-3-yl]propan-2-amine is sourced from PubChem (CID 174563872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).