1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C14H22BrN3 — CID 111001765

IUPAC1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cccc(Br)c1)NC(C)C(C)C
InChIInChI=1S/C14H22BrN3/c1-10(2)11(3)18-14(16-4)17-9-12-6-5-7-13(15)8-12/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18)
InChIKeyQQMQVHJXHQKYFJ-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.16
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111001765) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111001765
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cccc(Br)c1)NC(C)C(C)C
InChIInChI=1S/C14H22BrN3/c1-10(2)11(3)18-14(16-4)17-9-12-6-5-7-13(15)8-12/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18)
InChIKeyQQMQVHJXHQKYFJ-UHFFFAOYSA-N
XLogP3.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.16
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-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000593
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-[(3-bromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232658
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134372
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000265
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111000377
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002673
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
1-[(3-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111883453
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111001765) is 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCc1cccc(Br)c1)NC(C)C(C)C.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is QQMQVHJXHQKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-10(2)11(3)18-14(16-4)17-9-12-6-5-7-13(15)8-12/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 312.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111001765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).