N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine

C15H25BrN2 — CID 115252546

IUPACN'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
SMILESCc1ccc(Br)cc1CN(C)CC(CN)C(C)C
InChIInChI=1S/C15H25BrN2/c1-11(2)14(8-17)10-18(4)9-13-7-15(16)6-5-12(13)3/h5-7,11,14H,8-10,17H2,1-4H3
InChIKeyHHPHEOXXEDZWKQ-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.42
Rot. Bonds6

About N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine

N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine (PubChem CID 115252546) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
PubChem CID115252546
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC NameN'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
SMILESCc1ccc(Br)cc1CN(C)CC(CN)C(C)C
InChIInChI=1S/C15H25BrN2/c1-11(2)14(8-17)10-18(4)9-13-7-15(16)6-5-12(13)3/h5-7,11,14H,8-10,17H2,1-4H3
InChIKeyHHPHEOXXEDZWKQ-UHFFFAOYSA-N
XLogP3.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138236
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
N-(bromomethyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 115262115
N-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 115252866
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutan-1-ol
CID 115252120
N'-(4-bromophenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252380
3-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]cyclobutan-1-amine
CID 115214218
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198789
N'-[2-(2-bromophenyl)ethyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252622

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine (CID 115252546) is N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine is Cc1ccc(Br)cc1CN(C)CC(CN)C(C)C.
What is the InChIKey of N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is HHPHEOXXEDZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-11(2)14(8-17)10-18(4)9-13-7-15(16)6-5-12(13)3/h5-7,11,14H,8-10,17H2,1-4H3.
What are the key properties of N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine?
N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 313.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 115252546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).