N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine

C16H28BrN3 — CID 62556567

IUPACN'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCCN(CC)CCNCCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H28BrN3/c1-4-20(5-2)13-11-18-10-12-19(3)14-15-6-8-16(17)9-7-15/h6-9,18H,4-5,10-14H2,1-3H3
InChIKeyPCIPBMWNVDUJCV-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.81
Rot. Bonds10

About N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine

N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 62556567) has the molecular formula C16H28BrN3 and a molecular weight of 342.32 g/mol. Its IUPAC name is N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
PubChem CID62556567
Molecular FormulaC16H28BrN3
Molecular Weight342.32 g/mol
Exact Mass341.15
IUPAC NameN'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCCN(CC)CCNCCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H28BrN3/c1-4-20(5-2)13-11-18-10-12-19(3)14-15-6-8-16(17)9-7-15/h6-9,18H,4-5,10-14H2,1-3H3
InChIKeyPCIPBMWNVDUJCV-UHFFFAOYSA-N
XLogP2.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62556390
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N-[2-(diethylamino)ethyl]-N'-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62557516
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N'-[(4-bromophenyl)methyl]-N'-methyl-N-propylpentane-1,5-diamine
CID 62411901
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
N'-[(4-bromophenyl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62412779
N'-[(4-bromophenyl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 54986042
N'-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-N-propylethane-1,2-diamine
CID 113409088
N'-[(4-bromophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 55069287
N'-methyl-N'-[(4-methylphenyl)methyl]-N-pentylethane-1,2-diamine
CID 62573254
N'-[(4-bromophenyl)methyl]-N'-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
CID 63503276

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine (CID 62556567) is N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine is CCN(CC)CCNCCN(C)Cc1ccc(Br)cc1.
What is the InChIKey of N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is PCIPBMWNVDUJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-4-20(5-2)13-11-18-10-12-19(3)14-15-6-8-16(17)9-7-15/h6-9,18H,4-5,10-14H2,1-3H3.
What are the key properties of N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 342.32 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62556567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).