N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine

C18H37NO — CID 178123005

IUPACN-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine
SMILESC=C(CCCC)NCC(C)(C)COCC(C)(C)CCC
InChIInChI=1S/C18H37NO/c1-8-10-11-16(3)19-13-18(6,7)15-20-14-17(4,5)12-9-2/h19H,3,8-15H2,1-2,4-7H3
InChIKeyWPTDKSLMVIBHHH-UHFFFAOYSA-N
MW283.50 g/mol
LogP5.15
Rot. Bonds12

About N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine

N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine (PubChem CID 178123005) has the molecular formula C18H37NO and a molecular weight of 283.50 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine
PubChem CID178123005
Molecular FormulaC18H37NO
Molecular Weight283.50 g/mol
Exact Mass283.29
IUPAC NameN-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine
SMILESC=C(CCCC)NCC(C)(C)COCC(C)(C)CCC
InChIInChI=1S/C18H37NO/c1-8-10-11-16(3)19-13-18(6,7)15-20-14-17(4,5)12-9-2/h19H,3,8-15H2,1-2,4-7H3
InChIKeyWPTDKSLMVIBHHH-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine?
The IUPAC name of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine (CID 178123005) is N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine.
What is the SMILES notation for N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine?
The canonical SMILES for N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine is C=C(CCCC)NCC(C)(C)COCC(C)(C)CCC.
What is the InChIKey of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine?
The InChIKey is WPTDKSLMVIBHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO/c1-8-10-11-16(3)19-13-18(6,7)15-20-14-17(4,5)12-9-2/h19H,3,8-15H2,1-2,4-7H3.
What are the key properties of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine?
N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine has a molecular weight of 283.50 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine is sourced from PubChem (CID 178123005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).