2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine

C13H21BrN2O — CID 114048264

IUPAC2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
SMILESCCCC(COC)Nc1cc(C)c(N)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-4-5-10(8-17-3)16-13-6-9(2)12(15)7-11(13)14/h6-7,10,16H,4-5,8,15H2,1-3H3
InChIKeyZSJSCMDOUIZPKS-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.57
Rot. Bonds6

About 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine

2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine (PubChem CID 114048264) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
PubChem CID114048264
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
SMILESCCCC(COC)Nc1cc(C)c(N)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-4-5-10(8-17-3)16-13-6-9(2)12(15)7-11(13)14/h6-7,10,16H,4-5,8,15H2,1-3H3
InChIKeyZSJSCMDOUIZPKS-UHFFFAOYSA-N
XLogP3.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
CID 103590454
2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
CID 113334355
3-bromo-2-N-(1-methoxypentan-2-yl)pyridine-2,5-diamine
CID 79535461
4-fluoro-5-iodo-2-N-(1-methoxypentan-2-yl)benzene-1,2-diamine
CID 66099739
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
CID 114281304
5-amino-2-(1-methoxypentan-2-ylamino)-N-methylbenzenesulfonamide
CID 103287104
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048
6-N-ethyl-4-N-(1-methoxypentan-2-yl)pyrimidine-2,4,6-triamine
CID 80837603
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
4-methoxy-2-(1-methoxypentan-2-ylamino)benzenecarbothioamide
CID 81306180
2-(methoxymethyl)-4-N-(1-methoxypentan-2-yl)pyrimidine-4,6-diamine
CID 113401520

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine (CID 114048264) is 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine is CCCC(COC)Nc1cc(C)c(N)cc1Br.
What is the InChIKey of 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
The InChIKey is ZSJSCMDOUIZPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-4-5-10(8-17-3)16-13-6-9(2)12(15)7-11(13)14/h6-7,10,16H,4-5,8,15H2,1-3H3.
What are the key properties of 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine has a molecular weight of 301.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114048264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).