1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine

C13H20BrN3 — CID 55064342

IUPAC1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3/c1-9(2)8-16-13(15)17-10(3)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H3,15,16,17)
InChIKeyDKVSZEOLMFCPPK-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.07
Rot. Bonds4

About 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine

1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 55064342) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID55064342
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3/c1-9(2)8-16-13(15)17-10(3)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H3,15,16,17)
InChIKeyDKVSZEOLMFCPPK-UHFFFAOYSA-N
XLogP3.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.07
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-[1-(4-methylphenyl)ethyl]-2-propylguanidine
CID 62362034
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
CID 99990591
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylbutanamide
CID 81359424
1-(1-phenylethyl)-2-propylguanidine
CID 62361721
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
CID 63925910
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-methylpentanamide
CID 81359365
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine (CID 55064342) is 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is DKVSZEOLMFCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-9(2)8-16-13(15)17-10(3)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine?
1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 298.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 55064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).