N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine

C16H17BrCl2N2 — CID 63471937

IUPACN-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(Br)c1)C(CN)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H17BrCl2N2/c1-21(10-11-3-2-4-13(17)5-11)16(9-20)12-6-14(18)8-15(19)7-12/h2-8,16H,9-10,20H2,1H3
InChIKeyLCLAGGFYVHBIBR-UHFFFAOYSA-N
MW388.14 g/mol
LogP4.89
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine

N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine (PubChem CID 63471937) has the molecular formula C16H17BrCl2N2 and a molecular weight of 388.14 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
PubChem CID63471937
Molecular FormulaC16H17BrCl2N2
Molecular Weight388.14 g/mol
Exact Mass386.00
IUPAC NameN-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(Br)c1)C(CN)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H17BrCl2N2/c1-21(10-11-3-2-4-13(17)5-11)16(9-20)12-6-14(18)8-15(19)7-12/h2-8,16H,9-10,20H2,1H3
InChIKeyLCLAGGFYVHBIBR-UHFFFAOYSA-N
XLogP4.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842951
N-[(3-bromophenyl)methyl]-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 63208098
N-[(3-bromophenyl)methyl]-1-(3-fluorophenyl)-N-methylethane-1,2-diamine
CID 61415282
1-(3,5-dichlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 60790409
1-(4-bromo-2-fluorophenyl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413518
N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61415951
N-[(3-bromophenyl)methyl]-1-(4,5-dibromofuran-2-yl)-N-methylethane-1,2-diamine
CID 62085068
1-(3,5-dichlorophenyl)-N-(furan-3-ylmethyl)-N-methylethane-1,2-diamine
CID 61421444
N-[(3-bromophenyl)methyl]-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415283
1-(4-bromo-5-methylthiophen-2-yl)-N-[(3-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838606
1-(4-bromothiophen-2-yl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413428
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 114453263

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine (CID 63471937) is N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine is CN(Cc1cccc(Br)c1)C(CN)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is LCLAGGFYVHBIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2/c1-21(10-11-3-2-4-13(17)5-11)16(9-20)12-6-14(18)8-15(19)7-12/h2-8,16H,9-10,20H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine?
N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 388.14 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 63471937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).