4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine

C17H21BrN2O — CID 83004684

IUPAC4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(N(C)Cc2ccc(Br)cc2)ccc1N
InChIInChI=1S/C17H21BrN2O/c1-12(2)21-17-10-15(8-9-16(17)19)20(3)11-13-4-6-14(18)7-5-13/h4-10,12H,11,19H2,1-3H3
InChIKeyLEVMVTSKAVUTBF-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.45
Rot. Bonds5

About 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine

4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine (PubChem CID 83004684) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
PubChem CID83004684
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(N(C)Cc2ccc(Br)cc2)ccc1N
InChIInChI=1S/C17H21BrN2O/c1-12(2)21-17-10-15(8-9-16(17)19)20(3)11-13-4-6-14(18)7-5-13/h4-10,12H,11,19H2,1-3H3
InChIKeyLEVMVTSKAVUTBF-UHFFFAOYSA-N
XLogP4.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine (CID 83004684) is 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine is CC(C)Oc1cc(N(C)Cc2ccc(Br)cc2)ccc1N.
What is the InChIKey of 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
The InChIKey is LEVMVTSKAVUTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(2)21-17-10-15(8-9-16(17)19)20(3)11-13-4-6-14(18)7-5-13/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine has a molecular weight of 349.27 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine is sourced from PubChem (CID 83004684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).