N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide

C11H18BrN5 — CID 143906358

IUPACN'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide
SMILESCNCCC(c1ccc(Br)cc1)N(N)/N=C\N
InChIInChI=1S/C11H18BrN5/c1-15-7-6-11(17(14)16-8-13)9-2-4-10(12)5-3-9/h2-5,8,11,15H,6-7,14H2,1H3,(H2,13,16)
InChIKeyYVRHLOJDEFEGSP-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.18
Rot. Bonds6

About N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide

N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide (PubChem CID 143906358) has the molecular formula C11H18BrN5 and a molecular weight of 300.20 g/mol. Its IUPAC name is N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide.

Molecular Properties

Compound NameN'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide
PubChem CID143906358
Molecular FormulaC11H18BrN5
Molecular Weight300.20 g/mol
Exact Mass299.07
IUPAC NameN'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide
SMILESCNCCC(c1ccc(Br)cc1)N(N)/N=C\N
InChIInChI=1S/C11H18BrN5/c1-15-7-6-11(17(14)16-8-13)9-2-4-10(12)5-3-9/h2-5,8,11,15H,6-7,14H2,1H3,(H2,13,16)
InChIKeyYVRHLOJDEFEGSP-UHFFFAOYSA-N
XLogP1.18
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide?
The IUPAC name of N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide (CID 143906358) is N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide.
What is the SMILES notation for N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide?
The canonical SMILES for N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide is CNCCC(c1ccc(Br)cc1)N(N)/N=C\N.
What is the InChIKey of N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide?
The InChIKey is YVRHLOJDEFEGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5/c1-15-7-6-11(17(14)16-8-13)9-2-4-10(12)5-3-9/h2-5,8,11,15H,6-7,14H2,1H3,(H2,13,16).
What are the key properties of N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide?
N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide has a molecular weight of 300.20 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[1-(4-bromophenyl)-3-(methylamino)propyl]amino]methanimidamide is sourced from PubChem (CID 143906358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).