5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine

C18H37N3 — CID 143356049

IUPAC5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine
SMILESC=C(CCC(NC(=C)NCC(C)(C)CC)C(C)(C)C)NC
InChIInChI=1S/C18H37N3/c1-10-18(7,8)13-20-15(3)21-16(17(4,5)6)12-11-14(2)19-9/h16,19-21H,2-3,10-13H2,1,4-9H3
InChIKeyBDPUBKVVTPAWCD-UHFFFAOYSA-N
MW295.52 g/mol
LogP4.00
Rot. Bonds10

About 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine

5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine (PubChem CID 143356049) has the molecular formula C18H37N3 and a molecular weight of 295.52 g/mol. Its IUPAC name is 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine.

Molecular Properties

Compound Name5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine
PubChem CID143356049
Molecular FormulaC18H37N3
Molecular Weight295.52 g/mol
Exact Mass295.30
IUPAC Name5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine
SMILESC=C(CCC(NC(=C)NCC(C)(C)CC)C(C)(C)C)NC
InChIInChI=1S/C18H37N3/c1-10-18(7,8)13-20-15(3)21-16(17(4,5)6)12-11-14(2)19-9/h16,19-21H,2-3,10-13H2,1,4-9H3
InChIKeyBDPUBKVVTPAWCD-UHFFFAOYSA-N
XLogP4.00
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine?
The IUPAC name of 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine (CID 143356049) is 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine.
What is the SMILES notation for 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine?
The canonical SMILES for 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine is C=C(CCC(NC(=C)NCC(C)(C)CC)C(C)(C)C)NC.
What is the InChIKey of 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine?
The InChIKey is BDPUBKVVTPAWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3/c1-10-18(7,8)13-20-15(3)21-16(17(4,5)6)12-11-14(2)19-9/h16,19-21H,2-3,10-13H2,1,4-9H3.
What are the key properties of 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine?
5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine has a molecular weight of 295.52 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-(2,2-dimethylbutylamino)ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine is sourced from PubChem (CID 143356049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).