1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine

C12H19ClN4 — CID 116514362

IUPAC1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NN)NC(C)c1ccccc1Cl
InChIInChI=1S/C12H19ClN4/c1-3-8-15-12(17-14)16-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8,14H2,1-2H3,(H2,15,16,17)
InChIKeyNSUNDSYKOJGOOX-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.22
Rot. Bonds4

About 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine

1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine (PubChem CID 116514362) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine
PubChem CID116514362
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NN)NC(C)c1ccccc1Cl
InChIInChI=1S/C12H19ClN4/c1-3-8-15-12(17-14)16-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8,14H2,1-2H3,(H2,15,16,17)
InChIKeyNSUNDSYKOJGOOX-UHFFFAOYSA-N
XLogP2.22
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[1-(2-chlorophenyl)ethyl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111980895
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319541
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515382
1-[1-(2-chlorophenyl)ethyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111500928
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
CID 115570565
1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine
CID 116513933
1-amino-3-phenyl-2-propylguanidine
CID 116511382
2-amino-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119268984
2-amino-N-[(1R)-1-(2-chlorophenyl)ethyl]propanamide
CID 81378427
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
N-[1-(2-chlorophenyl)ethyl]heptanamide
CID 57313827

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine?
The IUPAC name of 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine (CID 116514362) is 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine is CCC/N=C(\NN)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine?
The InChIKey is NSUNDSYKOJGOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-3-8-15-12(17-14)16-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine?
1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine has a molecular weight of 254.76 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(2-chlorophenyl)ethyl]-2-propylguanidine is sourced from PubChem (CID 116514362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).