2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine

C13H21BrN2O — CID 106675740

IUPAC2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine
SMILESCOC(C)(C)CC(CN)Nc1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2O/c1-13(2,17-3)8-12(9-15)16-11-6-4-10(14)5-7-11/h4-7,12,16H,8-9,15H2,1-3H3
InChIKeySJTNUXIKEUAWNY-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.00
Rot. Bonds6

About 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine

2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine (PubChem CID 106675740) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine
PubChem CID106675740
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine
SMILESCOC(C)(C)CC(CN)Nc1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2O/c1-13(2,17-3)8-12(9-15)16-11-6-4-10(14)5-7-11/h4-7,12,16H,8-9,15H2,1-3H3
InChIKeySJTNUXIKEUAWNY-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-4-methyl-2-N-phenylpentane-1,2-diamine
CID 106675722
2-N-(4-bromophenyl)butane-1,2-diamine
CID 65385757
4-bromo-N-(2-methoxy-2-methylpropyl)aniline
CID 130906263
4-methoxy-2-(4-methoxyanilino)-4-methylpentan-1-ol
CID 106676177
1-(4-bromophenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 65385796
N-[(4-bromophenyl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 60749843
[1-(3-bromophenyl)-4-methoxy-4-methylpentan-2-yl]hydrazine
CID 103025177
2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
CID 54886416
N-[1-(4-bromophenyl)ethyl]-2-methoxy-2-methylpropan-1-amine
CID 115664039
4-[(4-methoxy-4-methylpentan-2-yl)amino]phenol
CID 43742567
4-methoxy-4-methyl-2-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 106675725
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)ethane-1,2-diamine
CID 65377060

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine (CID 106675740) is 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine is COC(C)(C)CC(CN)Nc1ccc(Br)cc1.
What is the InChIKey of 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine?
The InChIKey is SJTNUXIKEUAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-13(2,17-3)8-12(9-15)16-11-6-4-10(14)5-7-11/h4-7,12,16H,8-9,15H2,1-3H3.
What are the key properties of 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine?
2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine has a molecular weight of 301.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine is sourced from PubChem (CID 106675740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).