N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride

C11H16BrCl2N — CID 11957497

IUPACN-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride
SMILESCCN(CCCl)Cc1ccccc1Br.Cl
InChIInChI=1S/C11H15BrClN.ClH/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12;/h3-6H,2,7-9H2,1H3;1H
InChIKeyNDDRNRRNYOULND-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.93
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride

N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride (PubChem CID 11957497) has the molecular formula C11H16BrCl2N and a molecular weight of 313.07 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride
PubChem CID11957497
Molecular FormulaC11H16BrCl2N
Molecular Weight313.07 g/mol
Exact Mass310.98
IUPAC NameN-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride
SMILESCCN(CCCl)Cc1ccccc1Br.Cl
InChIInChI=1S/C11H15BrClN.ClH/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12;/h3-6H,2,7-9H2,1H3;1H
InChIKeyNDDRNRRNYOULND-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride (CID 11957497) is N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride is CCN(CCCl)Cc1ccccc1Br.Cl.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride?
The InChIKey is NDDRNRRNYOULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN.ClH/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12;/h3-6H,2,7-9H2,1H3;1H.
What are the key properties of N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride?
N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride has a molecular weight of 313.07 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine;hydrochloride is sourced from PubChem (CID 11957497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).