1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine

C11H17BrN2 — CID 116948954

IUPAC1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine
SMILESCNC(CC(C)N)c1ccccc1Br
InChIInChI=1S/C11H17BrN2/c1-8(13)7-11(14-2)9-5-3-4-6-10(9)12/h3-6,8,11,14H,7,13H2,1-2H3
InChIKeyITWLTXFUKKWNJC-UHFFFAOYSA-N
MW257.18 g/mol
LogP2.45
Rot. Bonds4

About 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine

1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine (PubChem CID 116948954) has the molecular formula C11H17BrN2 and a molecular weight of 257.18 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine
PubChem CID116948954
Molecular FormulaC11H17BrN2
Molecular Weight257.18 g/mol
Exact Mass256.06
IUPAC Name1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine
SMILESCNC(CC(C)N)c1ccccc1Br
InChIInChI=1S/C11H17BrN2/c1-8(13)7-11(14-2)9-5-3-4-6-10(9)12/h3-6,8,11,14H,7,13H2,1-2H3
InChIKeyITWLTXFUKKWNJC-UHFFFAOYSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-3-(methylamino)propan-1-ol
CID 64815328
1-(2-bromophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116948009
(2S)-2-(2-bromophenyl)-2-(methylamino)ethanol
CID 93471242
1-(2-bromophenyl)-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 116950547
[1-(2-bromophenyl)-3-methylbutyl]hydrazine
CID 105208508
(1S)-1-(2-bromophenyl)-N-methylethanamine
CID 30122083
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-(2-bromophenyl)-N-methyl-N'-propan-2-yl-N'-propylpropane-1,3-diamine
CID 62630602
1-(2-bromophenyl)-N-methyl-N'-(2-methylpropyl)-N'-propan-2-ylpropane-1,3-diamine
CID 63493011
1-(2-bromophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 55185666
1-(2-bromophenyl)-3-cyclohexyl-N-methylpropan-1-amine
CID 114192091
1-(2-bromophenyl)-N-methyl-2-naphthalen-2-ylethanamine
CID 63529102

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine (CID 116948954) is 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine is CNC(CC(C)N)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine?
The InChIKey is ITWLTXFUKKWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8(13)7-11(14-2)9-5-3-4-6-10(9)12/h3-6,8,11,14H,7,13H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine?
1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine has a molecular weight of 257.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 116948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).