(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine

C11H17BrN2 — CID 104867673

IUPAC(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cc(CN[C@@H](C)CN)ccc1Br
InChIInChI=1S/C11H17BrN2/c1-8-5-10(3-4-11(8)12)7-14-9(2)6-13/h3-5,9,14H,6-7,13H2,1-2H3/t9-/m0/s1
InChIKeyJXCZSFZDTIUNKW-VIFPVBQESA-N
MW257.17 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine

(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine (PubChem CID 104867673) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
PubChem CID104867673
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cc(CN[C@@H](C)CN)ccc1Br
InChIInChI=1S/C11H17BrN2/c1-8-5-10(3-4-11(8)12)7-14-9(2)6-13/h3-5,9,14H,6-7,13H2,1-2H3/t9-/m0/s1
InChIKeyJXCZSFZDTIUNKW-VIFPVBQESA-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

N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
CID 115668235
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
2-N-(4-bromo-3-methylphenyl)propane-1,2-diamine
CID 103387117
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
CID 104851447
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95902252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine (CID 104867673) is (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine is Cc1cc(CN[C@@H](C)CN)ccc1Br.
What is the InChIKey of (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine?
The InChIKey is JXCZSFZDTIUNKW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8-5-10(3-4-11(8)12)7-14-9(2)6-13/h3-5,9,14H,6-7,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine?
(2S)-2-N-[(4-bromo-3-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 (2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 104867673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).