2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine

C11H17BrN2 — CID 104851447

IUPAC2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cc(Br)cc(CNC(C)CN)c1
InChIInChI=1S/C11H17BrN2/c1-8-3-10(5-11(12)4-8)7-14-9(2)6-13/h3-5,9,14H,6-7,13H2,1-2H3
InChIKeyPTDZZFXBURDOEQ-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.19
Rot. Bonds4

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

2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine (PubChem CID 104851447) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
PubChem CID104851447
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cc(Br)cc(CNC(C)CN)c1
InChIInChI=1S/C11H17BrN2/c1-8-3-10(5-11(12)4-8)7-14-9(2)6-13/h3-5,9,14H,6-7,13H2,1-2H3
InChIKeyPTDZZFXBURDOEQ-UHFFFAOYSA-N
XLogP2.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-N-[(2,4,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 104868204
(2R)-2-N-[(3,5-dichlorophenyl)methyl]propane-1,2-diamine
CID 104868163
N-[(3-bromo-5-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 104851455
(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
CID 104867673
N-[(3-bromo-5-methylphenyl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 104851456
1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine
CID 107859724
N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 104851468
N-[(3-bromo-5-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113460567
N-[(3,5-dimethylphenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639704
N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride
CID 120713137
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
N-[(3-bromo-5-methylphenyl)methyl]methanesulfonamide
CID 126558714

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine (CID 104851447) is 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine is Cc1cc(Br)cc(CNC(C)CN)c1.
What is the InChIKey of 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine?
The InChIKey is PTDZZFXBURDOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8-3-10(5-11(12)4-8)7-14-9(2)6-13/h3-5,9,14H,6-7,13H2,1-2H3.
What are the key properties of 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine?
2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine has a molecular weight of 257.17 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 104851447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).