1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine

C14H22ClN3 — CID 110978169

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3/c1-11(2)8-9-17-14(16-3)18-10-12-4-6-13(15)7-5-12/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyVTAREJFNFAWWHY-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.05
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110978169) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110978169
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3/c1-11(2)8-9-17-14(16-3)18-10-12-4-6-13(15)7-5-12/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyVTAREJFNFAWWHY-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978891
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110977822
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
3-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111131247
1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111131330

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110978169) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(\NCCC(C)C)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is VTAREJFNFAWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-11(2)8-9-17-14(16-3)18-10-12-4-6-13(15)7-5-12/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 267.80 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110978169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).