1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine

C14H29N3 — CID 111813696

IUPAC1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CC/N=C(\N)NC(C)CCCC(C)C
InChIInChI=1S/C14H29N3/c1-5-6-7-11-16-14(15)17-13(4)10-8-9-12(2)3/h5-6,12-13H,7-11H2,1-4H3,(H3,15,16,17)/b6-5+
InChIKeyRHEPLWQSTLSZRJ-AATRIKPKSA-N
MW239.41 g/mol
LogP3.07
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine

1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine (PubChem CID 111813696) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine
PubChem CID111813696
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CC/N=C(\N)NC(C)CCCC(C)C
InChIInChI=1S/C14H29N3/c1-5-6-7-11-16-14(15)17-13(4)10-8-9-12(2)3/h5-6,12-13H,7-11H2,1-4H3,(H3,15,16,17)/b6-5+
InChIKeyRHEPLWQSTLSZRJ-AATRIKPKSA-N
XLogP3.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-(9-methyl-4-methylidenedodec-10-enyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 123598624
4-Methyl-5-propyl-3,4,4a,5,6,8a-hexahydroquinazolin-2-amine
CID 123838377
1-Cyclohex-3-en-1-yl-2-(2-methylpropyl)guanidine
CID 65679564
1-(Cyclobutylmethyl)-3-cyclopent-3-en-1-yl-2-methylguanidine
CID 99850633
5-(3,5-dimethylcyclohex-3-en-1-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 103277924
1-[2-(Cyclopenten-1-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 103842913
2-[2-(Cyclopenten-1-yl)ethyl]-1-propan-2-ylguanidine
CID 103842918
1-Cyclopent-3-en-1-yl-3-(5,5-dimethylhexyl)-2-methylguanidine;hydroiodide
CID 109768638
1-Cyclopent-3-en-1-yl-3-(5,5-dimethylhexyl)-2-methylguanidine
CID 109768639
1-Cyclopent-3-en-1-yl-3-(4,4-dimethylpentyl)-2-methylguanidine
CID 109768895
1-Cyclopent-3-en-1-yl-2-(4,4-dimethylpentyl)-3-ethylguanidine
CID 109768897
1-Cyclopent-3-en-1-yl-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109768942

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine (CID 111813696) is 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine is C/C=C/CC/N=C(\N)NC(C)CCCC(C)C.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine?
The InChIKey is RHEPLWQSTLSZRJ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H29N3/c1-5-6-7-11-16-14(15)17-13(4)10-8-9-12(2)3/h5-6,12-13H,7-11H2,1-4H3,(H3,15,16,17)/b6-5+.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine?
1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine has a molecular weight of 239.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 111813696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).