1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine

C14H22ClN3 — CID 110944638

IUPAC1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NC(C)CC
InChIInChI=1S/C14H22ClN3/c1-4-11(3)18-14(16-5-2)17-10-12-7-6-8-13(15)9-12/h6-9,11H,4-5,10H2,1-3H3,(H2,16,17,18)
InChIKeySTYGVVMUAVNIQP-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.19
Rot. Bonds5

About 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine

1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine (PubChem CID 110944638) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
PubChem CID110944638
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NC(C)CC
InChIInChI=1S/C14H22ClN3/c1-4-11(3)18-14(16-5-2)17-10-12-7-6-8-13(15)9-12/h6-9,11H,4-5,10H2,1-3H3,(H2,16,17,18)
InChIKeySTYGVVMUAVNIQP-UHFFFAOYSA-N
XLogP3.19
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 110943354
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111545260
2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110943927
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111177116
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine (CID 110944638) is 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(Cl)c1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine?
The InChIKey is STYGVVMUAVNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-4-11(3)18-14(16-5-2)17-10-12-7-6-8-13(15)9-12/h6-9,11H,4-5,10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine?
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine has a molecular weight of 267.80 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 110944638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).