N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine

C12H16BrCl2N — CID 107310022

IUPACN-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
SMILESCC(C)N(CCBr)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16BrCl2N/c1-9(2)16(7-6-13)8-10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeyIZRIWUDPYBPAPW-UHFFFAOYSA-N
MW325.08 g/mol
LogP4.60
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine

N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine (PubChem CID 107310022) has the molecular formula C12H16BrCl2N and a molecular weight of 325.08 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
PubChem CID107310022
Molecular FormulaC12H16BrCl2N
Molecular Weight325.08 g/mol
Exact Mass322.98
IUPAC NameN-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
SMILESCC(C)N(CCBr)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16BrCl2N/c1-9(2)16(7-6-13)8-10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeyIZRIWUDPYBPAPW-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 54.60
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-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine (CID 107310022) is N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine is CC(C)N(CCBr)Cc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine?
The InChIKey is IZRIWUDPYBPAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2N/c1-9(2)16(7-6-13)8-10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine?
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine has a molecular weight of 325.08 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 107310022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).