1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine

C16H27ClN4 — CID 111978856

IUPAC1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C16H27ClN4/c1-6-12(2)20-16(18-3)19-11-15(21(4)5)13-7-9-14(17)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H2,18,19,20)
InChIKeyVFFOXIMKCNNLNA-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.91
Rot. Bonds6

About 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine (PubChem CID 111978856) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine
PubChem CID111978856
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C16H27ClN4/c1-6-12(2)20-16(18-3)19-11-15(21(4)5)13-7-9-14(17)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H2,18,19,20)
InChIKeyVFFOXIMKCNNLNA-UHFFFAOYSA-N
XLogP2.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110945097
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237883
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203240
1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110943546
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111755386
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111985995
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111755256
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111755249
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine (CID 111978856) is 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCC(c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine?
The InChIKey is VFFOXIMKCNNLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-6-12(2)20-16(18-3)19-11-15(21(4)5)13-7-9-14(17)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine has a molecular weight of 310.87 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine is sourced from PubChem (CID 111978856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).