2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride

C13H18BrClN2 — CID 130430240

IUPAC2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CC1(c2cccc(Br)c2)CCCC1
InChIInChI=1S/C13H17BrN2.ClH/c14-11-5-3-4-10(8-11)13(9-12(15)16)6-1-2-7-13;/h3-5,8H,1-2,6-7,9H2,(H3,15,16);1H
InChIKeyBTVRQGRLVSNYBX-UHFFFAOYSA-N
MW317.66 g/mol
LogP4.01
Rot. Bonds3

About 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride

2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride (PubChem CID 130430240) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride
PubChem CID130430240
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CC1(c2cccc(Br)c2)CCCC1
InChIInChI=1S/C13H17BrN2.ClH/c14-11-5-3-4-10(8-11)13(9-12(15)16)6-1-2-7-13;/h3-5,8H,1-2,6-7,9H2,(H3,15,16);1H
InChIKeyBTVRQGRLVSNYBX-UHFFFAOYSA-N
XLogP4.01
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride?
The IUPAC name of 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride (CID 130430240) is 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride.
What is the SMILES notation for 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride?
The canonical SMILES for 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride is Cl.[H]/N=C(\N)CC1(c2cccc(Br)c2)CCCC1.
What is the InChIKey of 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride?
The InChIKey is BTVRQGRLVSNYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2.ClH/c14-11-5-3-4-10(8-11)13(9-12(15)16)6-1-2-7-13;/h3-5,8H,1-2,6-7,9H2,(H3,15,16);1H.
What are the key properties of 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride?
2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride has a molecular weight of 317.66 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)cyclopentyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 130430240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).