2-(4-butyloctyl)guanidine

C13H29N3 — CID 167172231

IUPAC2-(4-butyloctyl)guanidine
SMILESCCCCC(CCCC)CCCN=C(N)N
InChIInChI=1S/C13H29N3/c1-3-5-8-12(9-6-4-2)10-7-11-16-13(14)15/h12H,3-11H2,1-2H3,(H4,14,15,16)
InChIKeyKBSQUQWCTUHSGW-UHFFFAOYSA-N
MW227.40 g/mol
LogP3.04
Rot. Bonds10

About 2-(4-butyloctyl)guanidine

2-(4-butyloctyl)guanidine (PubChem CID 167172231) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 2-(4-butyloctyl)guanidine.

Molecular Properties

Compound Name2-(4-butyloctyl)guanidine
PubChem CID167172231
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name2-(4-butyloctyl)guanidine
SMILESCCCCC(CCCC)CCCN=C(N)N
InChIInChI=1S/C13H29N3/c1-3-5-8-12(9-6-4-2)10-7-11-16-13(14)15/h12H,3-11H2,1-2H3,(H4,14,15,16)
InChIKeyKBSQUQWCTUHSGW-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.04
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'}

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Related Compounds

2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
2-[4-(hydroxymethyl)hexyl]guanidine
CID 88928273
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
2-(4-aminoheptyl)guanidine;dihydrochloride
CID 167727612
ethane;2-(4-methylpentyl)guanidine
CID 170602256
2-(2-decyltetradecyl)guanidine
CID 88879989
2-(2-octyldodecyl)guanidine
CID 139725194
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2-nonan-5-ylguanidine
CID 88763433
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyloctyl)guanidine?
The IUPAC name of 2-(4-butyloctyl)guanidine (CID 167172231) is 2-(4-butyloctyl)guanidine.
What is the SMILES notation for 2-(4-butyloctyl)guanidine?
The canonical SMILES for 2-(4-butyloctyl)guanidine is CCCCC(CCCC)CCCN=C(N)N.
What is the InChIKey of 2-(4-butyloctyl)guanidine?
The InChIKey is KBSQUQWCTUHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-3-5-8-12(9-6-4-2)10-7-11-16-13(14)15/h12H,3-11H2,1-2H3,(H4,14,15,16).
What are the key properties of 2-(4-butyloctyl)guanidine?
2-(4-butyloctyl)guanidine has a molecular weight of 227.40 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyloctyl)guanidine is sourced from PubChem (CID 167172231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).