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

C20H43NO — CID 178123004

IUPACN-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane
SMILESC=C(CCCC)NCC(C)(C)COCC(C)(C)CCC.CC
InChIInChI=1S/C18H37NO.C2H6/c1-8-10-11-16(3)19-13-18(6,7)15-20-14-17(4,5)12-9-2;1-2/h19H,3,8-15H2,1-2,4-7H3;1-2H3
InChIKeyDZZSQFJKPIRBBJ-UHFFFAOYSA-N
MW313.57 g/mol
LogP6.18
Rot. Bonds12

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

N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane (PubChem CID 178123004) has the molecular formula C20H43NO and a molecular weight of 313.57 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane
PubChem CID178123004
Molecular FormulaC20H43NO
Molecular Weight313.57 g/mol
Exact Mass313.33
IUPAC NameN-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane
SMILESC=C(CCCC)NCC(C)(C)COCC(C)(C)CCC.CC
InChIInChI=1S/C18H37NO.C2H6/c1-8-10-11-16(3)19-13-18(6,7)15-20-14-17(4,5)12-9-2;1-2/h19H,3,8-15H2,1-2,4-7H3;1-2H3
InChIKeyDZZSQFJKPIRBBJ-UHFFFAOYSA-N
XLogP6.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;N-(3-ethoxy-3-methylbutyl)-3,3-diethylpent-1-en-2-amine
CID 145216621
3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine
CID 155455318
N-[1-(2,2-dimethylpropoxy)propan-2-yl]-3,3-dimethylhex-1-en-2-amine
CID 156259745
N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine
CID 156523538
N-[3-(4-ethyl-3,3-dimethylhexoxy)-3-methylbutyl]-5-methylhept-1-en-2-amine
CID 162521988
5-(3,3-dimethylbutoxy)-5-methyl-N-propylhex-1-en-2-amine
CID 166905125
N-[5-[2-[2-[5-(3,3-dimethylbut-1-en-2-ylamino)pentoxy]ethoxy]ethoxy]pentyl]-5,5-dimethylhex-1-en-2-amine
CID 170044808
5-(2,2-dimethylbutoxy)-N-ethyl-4,4-dimethylpent-1-en-2-amine
CID 170394665
5-(3-amino-2,2-dimethylpropoxy)-N-ethyl-4,4-dimethylpent-1-en-2-amine;ethane
CID 170597189
3,3,5,5-tetramethyl-N-[3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butyl]hept-1-en-2-amine
CID 172240928
ethane;3-ethoxy-2,2,4,4-tetramethyl-N-(3-methylbut-1-en-2-yl)cyclobutan-1-amine
CID 176554641
N-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-5-methylhex-1-en-2-amine
CID 178123000

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane?
The IUPAC name of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane (CID 178123004) is N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane.
What is the SMILES notation for N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane?
The canonical SMILES for N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane is C=C(CCCC)NCC(C)(C)COCC(C)(C)CCC.CC.
What is the InChIKey of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane?
The InChIKey is DZZSQFJKPIRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C2H6/c1-8-10-11-16(3)19-13-18(6,7)15-20-14-17(4,5)12-9-2;1-2/h19H,3,8-15H2,1-2,4-7H3;1-2H3.
What are the key properties of N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane?
N-[3-(2,2-dimethylpentoxy)-2,2-dimethylpropyl]hex-1-en-2-amine;ethane has a molecular weight of 313.57 g/mol, XLogP of 6.18, 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;ethane is sourced from PubChem (CID 178123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).