N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide

C17H24BrN3 — CID 126629262

IUPACN'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide
SMILES[H]/N=C(C)/C(N)=N/C(c1cc(Br)ccc1C)C1CCCCC1
InChIInChI=1S/C17H24BrN3/c1-11-8-9-14(18)10-15(11)16(21-17(20)12(2)19)13-6-4-3-5-7-13/h8-10,13,16,19H,3-7H2,1-2H3,(H2,20,21)/b19-12+
InChIKeyZGRPDUYIKGRWFS-XDHOZWIPSA-N
MW350.30 g/mol
LogP4.78
Rot. Bonds4

About N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide

N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide (PubChem CID 126629262) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide
PubChem CID126629262
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC NameN'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide
SMILES[H]/N=C(C)/C(N)=N/C(c1cc(Br)ccc1C)C1CCCCC1
InChIInChI=1S/C17H24BrN3/c1-11-8-9-14(18)10-15(11)16(21-17(20)12(2)19)13-6-4-3-5-7-13/h8-10,13,16,19H,3-7H2,1-2H3,(H2,20,21)/b19-12+
InChIKeyZGRPDUYIKGRWFS-XDHOZWIPSA-N
XLogP4.78
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide?
The IUPAC name of N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide (CID 126629262) is N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide.
What is the SMILES notation for N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide?
The canonical SMILES for N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide is [H]/N=C(C)/C(N)=N/C(c1cc(Br)ccc1C)C1CCCCC1.
What is the InChIKey of N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide?
The InChIKey is ZGRPDUYIKGRWFS-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-11-8-9-14(18)10-15(11)16(21-17(20)12(2)19)13-6-4-3-5-7-13/h8-10,13,16,19H,3-7H2,1-2H3,(H2,20,21)/b19-12+.
What are the key properties of N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide?
N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide has a molecular weight of 350.30 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-methylphenyl)-cyclohexylmethyl]-2-iminopropanimidamide is sourced from PubChem (CID 126629262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).