1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine

C15H24ClN3 — CID 111547129

IUPAC1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1ccccc1Cl)NC(C)(C)C
InChIInChI=1S/C15H24ClN3/c1-15(2,3)19-14(17-4)18-11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,7,9,11H2,1-4H3,(H2,17,18,19)
InChIKeyMIMHJIFVHLPDPR-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.24
Rot. Bonds4

About 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine

1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine (PubChem CID 111547129) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
PubChem CID111547129
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC Name1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1ccccc1Cl)NC(C)(C)C
InChIInChI=1S/C15H24ClN3/c1-15(2,3)19-14(17-4)18-11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,7,9,11H2,1-4H3,(H2,17,18,19)
InChIKeyMIMHJIFVHLPDPR-UHFFFAOYSA-N
XLogP3.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471550
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111547423
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111761765
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
1-tert-butyl-2-methyl-3-[3-(N-methylanilino)propyl]guanidine
CID 110965468
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
1-tert-butyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 110965595
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine (CID 111547129) is 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine is C/N=C(/NCCCc1ccccc1Cl)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine?
The InChIKey is MIMHJIFVHLPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-15(2,3)19-14(17-4)18-11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,7,9,11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine?
1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine has a molecular weight of 281.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111547129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).