N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine

C14H29NO — CID 90975618

IUPACN,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine
SMILESCNC(C)(C)CCC1(C)CCC(C)(C)OC1
InChIInChI=1S/C14H29NO/c1-12(2,15-6)7-9-14(5)10-8-13(3,4)16-11-14/h15H,7-11H2,1-6H3
InChIKeyKJPGTPKDBUYTJM-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.36
Rot. Bonds4

About N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine

N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine (PubChem CID 90975618) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine.

Molecular Properties

Compound NameN,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine
PubChem CID90975618
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC NameN,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine
SMILESCNC(C)(C)CCC1(C)CCC(C)(C)OC1
InChIInChI=1S/C14H29NO/c1-12(2,15-6)7-9-14(5)10-8-13(3,4)16-11-14/h15H,7-11H2,1-6H3
InChIKeyKJPGTPKDBUYTJM-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine?
The IUPAC name of N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine (CID 90975618) is N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine.
What is the SMILES notation for N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine?
The canonical SMILES for N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine is CNC(C)(C)CCC1(C)CCC(C)(C)OC1.
What is the InChIKey of N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine?
The InChIKey is KJPGTPKDBUYTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-12(2,15-6)7-9-14(5)10-8-13(3,4)16-11-14/h15H,7-11H2,1-6H3.
What are the key properties of N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine?
N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine has a molecular weight of 227.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-(3,6,6-trimethyloxan-3-yl)butan-2-amine is sourced from PubChem (CID 90975618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).