(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

C10H18N2O — CID 15112124

IUPAC(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
SMILESCN(C)C1=N[C@]2(C)CCCC[C@@H]2O1
InChIInChI=1S/C10H18N2O/c1-10-7-5-4-6-8(10)13-9(11-10)12(2)3/h8H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyTVVKMYGMIMCHJA-WCBMZHEXSA-N
MW182.27 g/mol
LogP1.64
Rot. Bonds

About (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine (PubChem CID 15112124) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
PubChem CID15112124
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
SMILESCN(C)C1=N[C@]2(C)CCCC[C@@H]2O1
InChIInChI=1S/C10H18N2O/c1-10-7-5-4-6-8(10)13-9(11-10)12(2)3/h8H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyTVVKMYGMIMCHJA-WCBMZHEXSA-N
XLogP1.64
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
The IUPAC name of (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine (CID 15112124) is (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine.
What is the SMILES notation for (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
The canonical SMILES for (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine is CN(C)C1=N[C@]2(C)CCCC[C@@H]2O1.
What is the InChIKey of (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
The InChIKey is TVVKMYGMIMCHJA-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H18N2O/c1-10-7-5-4-6-8(10)13-9(11-10)12(2)3/h8H,4-7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine has a molecular weight of 182.27 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine is sourced from PubChem (CID 15112124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).