1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine

C13H20ClN5 — CID 53307854

IUPAC1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine
SMILESCCCCN/C(N=C(N)N)=N\Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClN5/c1-2-3-7-17-13(19-12(15)16)18-9-10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H5,15,16,17,18,19)
InChIKeyDEGPZFXJINDPKB-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.86
Rot. Bonds5

About 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine

1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine (PubChem CID 53307854) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine
PubChem CID53307854
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine
SMILESCCCCN/C(N=C(N)N)=N\Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClN5/c1-2-3-7-17-13(19-12(15)16)18-9-10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H5,15,16,17,18,19)
InChIKeyDEGPZFXJINDPKB-UHFFFAOYSA-N
XLogP1.86
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
CID 53307927
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079172
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
3-[2-(3-chlorophenyl)ethylamino]-N-pentylpropanamide
CID 109032115
N-[3-(3-chlorophenyl)propyl]pentanamide
CID 10562858
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine?
The IUPAC name of 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine (CID 53307854) is 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine.
What is the SMILES notation for 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine?
The canonical SMILES for 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine is CCCCN/C(N=C(N)N)=N\Cc1cccc(Cl)c1.
What is the InChIKey of 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine?
The InChIKey is DEGPZFXJINDPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-2-3-7-17-13(19-12(15)16)18-9-10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H5,15,16,17,18,19).
What are the key properties of 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine?
1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine has a molecular weight of 281.79 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine is sourced from PubChem (CID 53307854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).