N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine

C14H21BrN2 — CID 104851469

IUPACN-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
SMILESCc1cc(Br)cc(CNCCCNC2CC2)c1
InChIInChI=1S/C14H21BrN2/c1-11-7-12(9-13(15)8-11)10-16-5-2-6-17-14-3-4-14/h7-9,14,16-17H,2-6,10H2,1H3
InChIKeyWYPXDLLABXTQLC-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.99
Rot. Bonds7

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

N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine (PubChem CID 104851469) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
PubChem CID104851469
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
SMILESCc1cc(Br)cc(CNCCCNC2CC2)c1
InChIInChI=1S/C14H21BrN2/c1-11-7-12(9-13(15)8-11)10-16-5-2-6-17-14-3-4-14/h7-9,14,16-17H,2-6,10H2,1H3
InChIKeyWYPXDLLABXTQLC-UHFFFAOYSA-N
XLogP2.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 104851468
N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106089298
N-[(3-bromo-5-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113460567
N'-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 113410382
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463
N'-(3-bromo-5-methyl-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 105367269
N-[(3,5-dimethylphenyl)methyl]cyclobutanamine
CID 62414754
3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
CID 65026271
N'-cyclohexyl-N-[[4-[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 171352452
N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
CID 60683536

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine (CID 104851469) is N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine is Cc1cc(Br)cc(CNCCCNC2CC2)c1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The InChIKey is WYPXDLLABXTQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-7-12(9-13(15)8-11)10-16-5-2-6-17-14-3-4-14/h7-9,14,16-17H,2-6,10H2,1H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine has a molecular weight of 297.24 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine is sourced from PubChem (CID 104851469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).