1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine

C14H22ClN3O — CID 111179000

IUPAC1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCOc1cccc(Cl)c1)NCC(C)C
InChIInChI=1S/C14H22ClN3O/c1-11(2)10-18-14(16-3)17-7-8-19-13-6-4-5-12(15)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18)
InChIKeyJWTXQTRHHSKCLD-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine

1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111179000) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111179000
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCOc1cccc(Cl)c1)NCC(C)C
InChIInChI=1S/C14H22ClN3O/c1-11(2)10-18-14(16-3)17-7-8-19-13-6-4-5-12(15)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18)
InChIKeyJWTXQTRHHSKCLD-UHFFFAOYSA-N
XLogP2.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.54
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-(2-methylpropyl)guanidine
CID 111179086
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-[2-(3-chlorophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606748
1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491881
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284492
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318488
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111179000) is 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCCOc1cccc(Cl)c1)NCC(C)C.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is JWTXQTRHHSKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-11(2)10-18-14(16-3)17-7-8-19-13-6-4-5-12(15)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 283.80 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111179000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).