2-(4-hydroxybutyl)guanidine;hydrochloride

C5H14ClN3O — CID 118321806

IUPAC2-(4-hydroxybutyl)guanidine;hydrochloride
SMILESCl.NC(N)=NCCCCO
InChIInChI=1S/C5H13N3O.ClH/c6-5(7)8-3-1-2-4-9;/h9H,1-4H2,(H4,6,7,8);1H
InChIKeyBYVALLCMPWYQQV-UHFFFAOYSA-N
MW167.64 g/mol
LogP-0.55
Rot. Bonds4

About 2-(4-hydroxybutyl)guanidine;hydrochloride

2-(4-hydroxybutyl)guanidine;hydrochloride (PubChem CID 118321806) has the molecular formula C5H14ClN3O and a molecular weight of 167.64 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(4-hydroxybutyl)guanidine;hydrochloride
PubChem CID118321806
Molecular FormulaC5H14ClN3O
Molecular Weight167.64 g/mol
Exact Mass167.08
IUPAC Name2-(4-hydroxybutyl)guanidine;hydrochloride
SMILESCl.NC(N)=NCCCCO
InChIInChI=1S/C5H13N3O.ClH/c6-5(7)8-3-1-2-4-9;/h9H,1-4H2,(H4,6,7,8);1H
InChIKeyBYVALLCMPWYQQV-UHFFFAOYSA-N
XLogP-0.55
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-Guanidino-1-propanol mononitrate
CID 448504
4-Guanidino-1-butanol
CID 5317848
Guanidinopropanol
CID 57001276
Guanidinyl-butanol
CID 129689048
N-(5-Hydroxypentyl)guanidine hydrochloride
CID 16495333
1-(Diaminomethylidene)-2-(4-hydroxybutyl)guanidine
CID 23103910
N-(4-Hydroxy-3-methylbutyl)guanidine
CID 55282034
2-(4,4-Dihydroxybutyl)guanidine
CID 55289340
2-(4-Amino-4-hydroxybutyl)guanidine
CID 58710762
2-[(4S)-4-hydroxypentyl]guanidine
CID 60093959
2-(4-Hydroxy-2-methylbutyl)guanidine
CID 66108186
2-(4-Hydroxypentyl)guanidine
CID 72646366

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)guanidine;hydrochloride?
The IUPAC name of 2-(4-hydroxybutyl)guanidine;hydrochloride (CID 118321806) is 2-(4-hydroxybutyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(4-hydroxybutyl)guanidine;hydrochloride?
The canonical SMILES for 2-(4-hydroxybutyl)guanidine;hydrochloride is Cl.NC(N)=NCCCCO.
What is the InChIKey of 2-(4-hydroxybutyl)guanidine;hydrochloride?
The InChIKey is BYVALLCMPWYQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O.ClH/c6-5(7)8-3-1-2-4-9;/h9H,1-4H2,(H4,6,7,8);1H.
What are the key properties of 2-(4-hydroxybutyl)guanidine;hydrochloride?
2-(4-hydroxybutyl)guanidine;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)guanidine;hydrochloride is sourced from PubChem (CID 118321806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).