(1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine

C9H19NO — CID 129046180

IUPAC(1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine
SMILESCN[C@H]([C@@H]1OC1C)C(C)(C)C
InChIInChI=1S/C9H19NO/c1-6-7(11-6)8(10-5)9(2,3)4/h6-8,10H,1-5H3/t6?,7-,8-/m1/s1
InChIKeyNCSKASWROJQVIU-SPDVFEMOSA-N
MW157.26 g/mol
LogP1.41
Rot. Bonds2

About (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine

(1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine (PubChem CID 129046180) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine
PubChem CID129046180
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name(1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine
SMILESCN[C@H]([C@@H]1OC1C)C(C)(C)C
InChIInChI=1S/C9H19NO/c1-6-7(11-6)8(10-5)9(2,3)4/h6-8,10H,1-5H3/t6?,7-,8-/m1/s1
InChIKeyNCSKASWROJQVIU-SPDVFEMOSA-N
XLogP1.41
TPSA24.56 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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine?
The IUPAC name of (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine (CID 129046180) is (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine.
What is the SMILES notation for (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine?
The canonical SMILES for (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine is CN[C@H]([C@@H]1OC1C)C(C)(C)C.
What is the InChIKey of (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine?
The InChIKey is NCSKASWROJQVIU-SPDVFEMOSA-N. The full InChI is InChI=1S/C9H19NO/c1-6-7(11-6)8(10-5)9(2,3)4/h6-8,10H,1-5H3/t6?,7-,8-/m1/s1.
What are the key properties of (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine?
(1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine has a molecular weight of 157.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,2,2-trimethyl-1-[(2S)-3-methyloxiran-2-yl]propan-1-amine is sourced from PubChem (CID 129046180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).