N-(3-bromobutyl)-2-methylaniline

C11H16BrN — CID 90819159

IUPACN-(3-bromobutyl)-2-methylaniline
SMILESCc1ccccc1NCCC(C)Br
InChIInChI=1S/C11H16BrN/c1-9-5-3-4-6-11(9)13-8-7-10(2)12/h3-6,10,13H,7-8H2,1-2H3
InChIKeyJLHNLSDWCNLWKM-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.58
Rot. Bonds4

About N-(3-bromobutyl)-2-methylaniline

N-(3-bromobutyl)-2-methylaniline (PubChem CID 90819159) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is N-(3-bromobutyl)-2-methylaniline.

Molecular Properties

Compound NameN-(3-bromobutyl)-2-methylaniline
PubChem CID90819159
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC NameN-(3-bromobutyl)-2-methylaniline
SMILESCc1ccccc1NCCC(C)Br
InChIInChI=1S/C11H16BrN/c1-9-5-3-4-6-11(9)13-8-7-10(2)12/h3-6,10,13H,7-8H2,1-2H3
InChIKeyJLHNLSDWCNLWKM-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylanilino)butan-2-ol
CID 112693026
1-N,2-N,4-N-tris(2-methylphenyl)butane-1,2,4-triamine
CID 57204842
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703
2,3-dimethyl-N-(3-methylbutyl)aniline
CID 29053614
3-(2-methylanilino)propan-1-ol
CID 18005925
N-(2-butan-2-ylsulfanylethyl)-2-methylaniline
CID 62577344
2-methyl-N-[2-(1-phenylethoxy)ethyl]aniline
CID 55088100
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]aniline
CID 106450230
N',N'-diamino-N-(2-methylphenyl)ethane-1,2-diamine
CID 141424845
2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875833
(1S)-1-(4-methoxyphenyl)-3-(2-methylanilino)propan-1-ol
CID 94281332
CID 175798397
CID 175798397

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-2-methylaniline?
The IUPAC name of N-(3-bromobutyl)-2-methylaniline (CID 90819159) is N-(3-bromobutyl)-2-methylaniline.
What is the SMILES notation for N-(3-bromobutyl)-2-methylaniline?
The canonical SMILES for N-(3-bromobutyl)-2-methylaniline is Cc1ccccc1NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-2-methylaniline?
The InChIKey is JLHNLSDWCNLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-9-5-3-4-6-11(9)13-8-7-10(2)12/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of N-(3-bromobutyl)-2-methylaniline?
N-(3-bromobutyl)-2-methylaniline has a molecular weight of 242.16 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-2-methylaniline is sourced from PubChem (CID 90819159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).