2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine

C12H20BrN3 — CID 63693227

IUPAC2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
SMILESCN(C)CCCN(C)c1ccc(N)cc1Br
InChIInChI=1S/C12H20BrN3/c1-15(2)7-4-8-16(3)12-6-5-10(14)9-11(12)13/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyPWZPZKKQJHLBSY-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.42
Rot. Bonds5

About 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine

2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 63693227) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
PubChem CID63693227
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
SMILESCN(C)CCCN(C)c1ccc(N)cc1Br
InChIInChI=1S/C12H20BrN3/c1-15(2)7-4-8-16(3)12-6-5-10(14)9-11(12)13/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyPWZPZKKQJHLBSY-UHFFFAOYSA-N
XLogP2.42
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 81059262
3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline
CID 114525561
4-(aminomethyl)-2-bromo-N-butyl-N-methylaniline
CID 82795159
4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
N'-[4-(2-aminopropyl)-2-bromophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114063003
2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
CID 43294737
N'-[4-(aminomethyl)-2-methylphenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695102
2-[3-(dimethylamino)propyl-methylamino]-5-methylbenzonitrile
CID 107927497
1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62985550

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine (CID 63693227) is 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine is CN(C)CCCN(C)c1ccc(N)cc1Br.
What is the InChIKey of 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is PWZPZKKQJHLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-15(2)7-4-8-16(3)12-6-5-10(14)9-11(12)13/h5-6,9H,4,7-8,14H2,1-3H3.
What are the key properties of 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine?
2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 63693227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).