1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine

C12H18ClFN4O — CID 116511059

IUPAC1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(=N/Cc1ccc(F)c(Cl)c1)NN
InChIInChI=1S/C12H18ClFN4O/c1-8(7-19-2)17-12(18-15)16-6-9-3-4-11(14)10(13)5-9/h3-5,8H,6-7,15H2,1-2H3,(H2,16,17,18)
InChIKeyKJXBRQKGSDTPSZ-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.42
Rot. Bonds5

About 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine

1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 116511059) has the molecular formula C12H18ClFN4O and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID116511059
Molecular FormulaC12H18ClFN4O
Molecular Weight288.75 g/mol
Exact Mass288.12
IUPAC Name1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(=N/Cc1ccc(F)c(Cl)c1)NN
InChIInChI=1S/C12H18ClFN4O/c1-8(7-19-2)17-12(18-15)16-6-9-3-4-11(14)10(13)5-9/h3-5,8H,6-7,15H2,1-2H3,(H2,16,17,18)
InChIKeyKJXBRQKGSDTPSZ-UHFFFAOYSA-N
XLogP1.42
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511070
1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116513322
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine
CID 104885568
1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 116513489
1-amino-3-(1-methoxypropan-2-yl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 116513657
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586
1-amino-3-(1-methoxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 104885290
1-amino-2-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116515866
1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine
CID 116515016
1-(3-chloro-4-fluorophenyl)-3-methoxypropan-2-ol
CID 103039553
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine (CID 116511059) is 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(=N/Cc1ccc(F)c(Cl)c1)NN.
What is the InChIKey of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is KJXBRQKGSDTPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O/c1-8(7-19-2)17-12(18-15)16-6-9-3-4-11(14)10(13)5-9/h3-5,8H,6-7,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 288.75 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 116511059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).