N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine

C14H29NO — CID 90816068

IUPACN-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine
SMILESCCC1CC(C)(C)C(N(C)C(C)CC)CO1
InChIInChI=1S/C14H29NO/c1-7-11(3)15(6)13-10-16-12(8-2)9-14(13,4)5/h11-13H,7-10H2,1-6H3
InChIKeyLYQHBXRMBVOCSY-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.31
Rot. Bonds4

About N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine

N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine (PubChem CID 90816068) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine
PubChem CID90816068
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC NameN-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine
SMILESCCC1CC(C)(C)C(N(C)C(C)CC)CO1
InChIInChI=1S/C14H29NO/c1-7-11(3)15(6)13-10-16-12(8-2)9-14(13,4)5/h11-13H,7-10H2,1-6H3
InChIKeyLYQHBXRMBVOCSY-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine?
The IUPAC name of N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine (CID 90816068) is N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine.
What is the SMILES notation for N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine?
The canonical SMILES for N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine is CCC1CC(C)(C)C(N(C)C(C)CC)CO1.
What is the InChIKey of N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine?
The InChIKey is LYQHBXRMBVOCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-7-11(3)15(6)13-10-16-12(8-2)9-14(13,4)5/h11-13H,7-10H2,1-6H3.
What are the key properties of N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine?
N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine has a molecular weight of 227.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-ethyl-N,4,4-trimethyloxan-3-amine is sourced from PubChem (CID 90816068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).