1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine

C11H17ClN4 — CID 116511708

IUPAC1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine
SMILESCc1c(Cl)cccc1N/C(=N/C(C)C)NN
InChIInChI=1S/C11H17ClN4/c1-7(2)14-11(16-13)15-10-6-4-5-9(12)8(10)3/h4-7H,13H2,1-3H3,(H2,14,15,16)
InChIKeyCUNGOPCNYMODTJ-UHFFFAOYSA-N
MW240.74 g/mol
LogP2.29
Rot. Bonds2

About 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine

1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine (PubChem CID 116511708) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine
PubChem CID116511708
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Name1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine
SMILESCc1c(Cl)cccc1N/C(=N/C(C)C)NN
InChIInChI=1S/C11H17ClN4/c1-7(2)14-11(16-13)15-10-6-4-5-9(12)8(10)3/h4-7H,13H2,1-3H3,(H2,14,15,16)
InChIKeyCUNGOPCNYMODTJ-UHFFFAOYSA-N
XLogP2.29
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 52.29
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-amino-3-(3-chloro-2-methylphenyl)-2-cyclopentylguanidine
CID 116511707
1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine
CID 114002324
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
3-amino-N-(3-chloro-2-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926908
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
1-amino-3-(3-chloro-2-fluorophenyl)-2-methylguanidine
CID 116510720
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
1-(2-bromo-3-chlorophenyl)-2-propan-2-ylguanidine
CID 103481487
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine?
The IUPAC name of 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine (CID 116511708) is 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine is Cc1c(Cl)cccc1N/C(=N/C(C)C)NN.
What is the InChIKey of 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine?
The InChIKey is CUNGOPCNYMODTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-7(2)14-11(16-13)15-10-6-4-5-9(12)8(10)3/h4-7H,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine?
1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine has a molecular weight of 240.74 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 116511708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).