2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine

C15H22BrN3 — CID 111435861

IUPAC2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine
SMILESCCC(C/N=C(\N)NC1CC1)Cc1cccc(Br)c1
InChIInChI=1S/C15H22BrN3/c1-2-11(8-12-4-3-5-13(16)9-12)10-18-15(17)19-14-6-7-14/h3-5,9,11,14H,2,6-8,10H2,1H3,(H3,17,18,19)
InChIKeyHMBANSBVQQGLTE-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.08
Rot. Bonds6

About 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine

2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine (PubChem CID 111435861) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine
PubChem CID111435861
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine
SMILESCCC(C/N=C(\N)NC1CC1)Cc1cccc(Br)c1
InChIInChI=1S/C15H22BrN3/c1-2-11(8-12-4-3-5-13(16)9-12)10-18-15(17)19-14-6-7-14/h3-5,9,11,14H,2,6-8,10H2,1H3,(H3,17,18,19)
InChIKeyHMBANSBVQQGLTE-UHFFFAOYSA-N
XLogP3.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.08
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

2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979336
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
1-cyclopropyl-2-(2,3-diphenylpropyl)guanidine
CID 166183703
3-amino-N-[2-[(3-bromophenyl)methyl]butyl]cyclopentane-1-carboxamide;hydrochloride
CID 119796434
2-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-(3-bromophenyl)-4-ethylhexan-2-ol
CID 82919634
1-cyclopropyl-2-[(2S)-2-phenylpropyl]guanidine
CID 95766819
2-amino-N-[2-[(3-bromophenyl)methyl]butyl]-2-methylpropanamide
CID 119330786
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine (CID 111435861) is 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine is CCC(C/N=C(\N)NC1CC1)Cc1cccc(Br)c1.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine?
The InChIKey is HMBANSBVQQGLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-2-11(8-12-4-3-5-13(16)9-12)10-18-15(17)19-14-6-7-14/h3-5,9,11,14H,2,6-8,10H2,1H3,(H3,17,18,19).
What are the key properties of 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine?
2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine has a molecular weight of 324.27 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine is sourced from PubChem (CID 111435861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).