2-[(4-butoxy-3-chlorophenyl)methyl]guanidine

C12H18ClN3O — CID 540364

IUPAC2-[(4-butoxy-3-chlorophenyl)methyl]guanidine
SMILESCCCCOc1ccc(CN=C(N)N)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-2-3-6-17-11-5-4-9(7-10(11)13)8-16-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H4,14,15,16)
InChIKeyNPRFQPBCXGRCCG-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.29
Rot. Bonds6

About 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine

2-[(4-butoxy-3-chlorophenyl)methyl]guanidine (PubChem CID 540364) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-butoxy-3-chlorophenyl)methyl]guanidine
PubChem CID540364
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[(4-butoxy-3-chlorophenyl)methyl]guanidine
SMILESCCCCOc1ccc(CN=C(N)N)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-2-3-6-17-11-5-4-9(7-10(11)13)8-16-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H4,14,15,16)
InChIKeyNPRFQPBCXGRCCG-UHFFFAOYSA-N
XLogP2.29
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

2-[(3-Chloro-4-methoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 12224379
(3-Chloro-4-methoxy-benzyl)-diethyl-amine
CID 16682230
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 9549741
1-Carbamimidamido-N-[(3-chloro-4-ethoxyphenyl)methyl]methanimidamide hydrochloride
CID 11957305
3-Chloro-4-(1-methylethoxy)benzenemethanamine
CID 12224369
2-(4-Butoxy-3-chloro-phenyl)-ethylamine hydrochloride
CID 2757241
2-(3-Chloro-4-isopropoxy-phenyl)-ethylamine
CID 2757621
1-Carbamimidamido-N-{[3-chloro-4-(2-methylpropoxy)phenyl]methyl}methanimidamide hydrochloride
CID 12005616
4-[(4-Carbamimidoylphenyl)methoxy]-3-chloro-benzamidine
CID 72950124
4-[(3-Carbamimidoylphenyl)methoxy]-3-chloro-benzamidine
CID 73355194
4-[4-(4-Carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
CID 90664565
4-[3-(4-Carbamimidoyl-2-chlorophenoxy)propoxy]-3-chlorobenzenecarboximidamide;tetrahydrochloride
CID 90664910

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine?
The IUPAC name of 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine (CID 540364) is 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine is CCCCOc1ccc(CN=C(N)N)cc1Cl.
What is the InChIKey of 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine?
The InChIKey is NPRFQPBCXGRCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-3-6-17-11-5-4-9(7-10(11)13)8-16-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H4,14,15,16).
What are the key properties of 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine?
2-[(4-butoxy-3-chlorophenyl)methyl]guanidine has a molecular weight of 255.75 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-chlorophenyl)methyl]guanidine is sourced from PubChem (CID 540364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).