N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine

C14H23BrN2 — CID 114023812

IUPACN'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
SMILESCc1cccc(CN(C)CCNC(C)C)c1Br
InChIInChI=1S/C14H23BrN2/c1-11(2)16-8-9-17(4)10-13-7-5-6-12(3)14(13)15/h5-7,11,16H,8-10H2,1-4H3
InChIKeyKKCUCCCGFDZOHY-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.19
Rot. Bonds6

About N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine

N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine (PubChem CID 114023812) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
PubChem CID114023812
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
SMILESCc1cccc(CN(C)CCNC(C)C)c1Br
InChIInChI=1S/C14H23BrN2/c1-11(2)16-8-9-17(4)10-13-7-5-6-12(3)14(13)15/h5-7,11,16H,8-10H2,1-4H3
InChIKeyKKCUCCCGFDZOHY-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(2-bromo-3-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 107982204
N'-methyl-N'-[2-(2-methylphenyl)ethyl]-N-propan-2-ylethane-1,2-diamine
CID 113409141
N'-[(2-bromo-5-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409096
N'-methyl-N'-[(3-methylphenyl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 61411868
N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409121
N-[1-(furan-2-yl)ethyl]-N'-methyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 62556302
N-(dicyclopropylmethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 62557701
N'-(furan-2-ylmethyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 60843082
N'-[(2-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61412231
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
N-(4-bromophenyl)-N'-methyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 63502577
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine (CID 114023812) is N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine is Cc1cccc(CN(C)CCNC(C)C)c1Br.
What is the InChIKey of N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The InChIKey is KKCUCCCGFDZOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-11(2)16-8-9-17(4)10-13-7-5-6-12(3)14(13)15/h5-7,11,16H,8-10H2,1-4H3.
What are the key properties of N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 114023812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).