1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine

C10H14ClN3O — CID 75532358

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C10H14ClN3O/c1-13-10(12)14-6-7-15-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3,(H3,12,13,14)
InChIKeyBPVNHIJYQKUXPK-UHFFFAOYSA-N
MW227.70 g/mol
LogP1.25
Rot. Bonds4

About 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine

1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine (PubChem CID 75532358) has the molecular formula C10H14ClN3O and a molecular weight of 227.70 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
PubChem CID75532358
Molecular FormulaC10H14ClN3O
Molecular Weight227.70 g/mol
Exact Mass227.08
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C10H14ClN3O/c1-13-10(12)14-6-7-15-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3,(H3,12,13,14)
InChIKeyBPVNHIJYQKUXPK-UHFFFAOYSA-N
XLogP1.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.25
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

1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179086
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111032317
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
CID 9297518
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 19881385
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
ethyl 2-[2-(4-chlorophenoxy)ethylcarbamoyloxy]acetate
CID 91288841
1-amino-N-[2-(4-chlorophenoxy)ethyl]cyclopentane-1-carboxamide
CID 119271539

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine (CID 75532358) is 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine is C/N=C(\N)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine?
The InChIKey is BPVNHIJYQKUXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-13-10(12)14-6-7-15-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3,(H3,12,13,14).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine has a molecular weight of 227.70 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 75532358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).