1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine

C18H33N3 — CID 129132328

IUPAC1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine
SMILESC/C=C(/C)C1=C(NCC(N)CCCC)C(C)=CN(C)C1C
InChIInChI=1S/C18H33N3/c1-7-9-10-16(19)11-20-18-14(4)12-21(6)15(5)17(18)13(3)8-2/h8,12,15-16,20H,7,9-11,19H2,1-6H3/b13-8-
InChIKeyNIYSNXSZSPSYFB-JYRVWZFOSA-N
MW291.48 g/mol
LogP3.55
Rot. Bonds7

About 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine

1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine (PubChem CID 129132328) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine
PubChem CID129132328
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine
SMILESC/C=C(/C)C1=C(NCC(N)CCCC)C(C)=CN(C)C1C
InChIInChI=1S/C18H33N3/c1-7-9-10-16(19)11-20-18-14(4)12-21(6)15(5)17(18)13(3)8-2/h8,12,15-16,20H,7,9-11,19H2,1-6H3/b13-8-
InChIKeyNIYSNXSZSPSYFB-JYRVWZFOSA-N
XLogP3.55
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine?
The IUPAC name of 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine (CID 129132328) is 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine.
What is the SMILES notation for 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine?
The canonical SMILES for 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine is C/C=C(/C)C1=C(NCC(N)CCCC)C(C)=CN(C)C1C.
What is the InChIKey of 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine?
The InChIKey is NIYSNXSZSPSYFB-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H33N3/c1-7-9-10-16(19)11-20-18-14(4)12-21(6)15(5)17(18)13(3)8-2/h8,12,15-16,20H,7,9-11,19H2,1-6H3/b13-8-.
What are the key properties of 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine?
1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine has a molecular weight of 291.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine is sourced from PubChem (CID 129132328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).