(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine

C20H42N4 — CID 88909218

IUPAC(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine
SMILESCCCC(CC)CN1CC[C@H](NC(/C=C\NC(C)NC)CCC)C1
InChIInChI=1S/C20H42N4/c1-6-9-18(8-3)15-24-14-12-20(16-24)23-19(10-7-2)11-13-22-17(4)21-5/h11,13,17-23H,6-10,12,14-16H2,1-5H3/b13-11-/t17?,18?,19?,20-/m0/s1
InChIKeyYZOHLIHWRGXVIN-OZKFJDGMSA-N
MW338.58 g/mol
LogP3.31
Rot. Bonds13

About (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine

(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine (PubChem CID 88909218) has the molecular formula C20H42N4 and a molecular weight of 338.58 g/mol. Its IUPAC name is (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine
PubChem CID88909218
Molecular FormulaC20H42N4
Molecular Weight338.58 g/mol
Exact Mass338.34
IUPAC Name(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine
SMILESCCCC(CC)CN1CC[C@H](NC(/C=C\NC(C)NC)CCC)C1
InChIInChI=1S/C20H42N4/c1-6-9-18(8-3)15-24-14-12-20(16-24)23-19(10-7-2)11-13-22-17(4)21-5/h11,13,17-23H,6-10,12,14-16H2,1-5H3/b13-11-/t17?,18?,19?,20-/m0/s1
InChIKeyYZOHLIHWRGXVIN-OZKFJDGMSA-N
XLogP3.31
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine?
The IUPAC name of (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine (CID 88909218) is (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine?
The canonical SMILES for (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine is CCCC(CC)CN1CC[C@H](NC(/C=C\NC(C)NC)CCC)C1.
What is the InChIKey of (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine?
The InChIKey is YZOHLIHWRGXVIN-OZKFJDGMSA-N. The full InChI is InChI=1S/C20H42N4/c1-6-9-18(8-3)15-24-14-12-20(16-24)23-19(10-7-2)11-13-22-17(4)21-5/h11,13,17-23H,6-10,12,14-16H2,1-5H3/b13-11-/t17?,18?,19?,20-/m0/s1.
What are the key properties of (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine?
(Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine has a molecular weight of 338.58 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-N-[(3S)-1-(2-ethylpentyl)pyrrolidin-3-yl]-1-N-[1-(methylamino)ethyl]hex-1-ene-1,3-diamine is sourced from PubChem (CID 88909218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).