4-(bromomethyl)-N-ethyl-N-propylaniline

C12H18BrN — CID 107079955

IUPAC4-(bromomethyl)-N-ethyl-N-propylaniline
SMILESCCCN(CC)c1ccc(CBr)cc1
InChIInChI=1S/C12H18BrN/c1-3-9-14(4-2)12-7-5-11(10-13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPISXPDHZRZHFCO-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.82
Rot. Bonds5

About 4-(bromomethyl)-N-ethyl-N-propylaniline

4-(bromomethyl)-N-ethyl-N-propylaniline (PubChem CID 107079955) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N-ethyl-N-propylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-ethyl-N-propylaniline
PubChem CID107079955
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name4-(bromomethyl)-N-ethyl-N-propylaniline
SMILESCCCN(CC)c1ccc(CBr)cc1
InChIInChI=1S/C12H18BrN/c1-3-9-14(4-2)12-7-5-11(10-13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPISXPDHZRZHFCO-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
ethane;N-ethyl-4-propan-2-yl-N-propylaniline
CID 145169701
4-(2-aminobutyl)-N-ethyl-N-propylaniline
CID 55237765
4-[(tert-butylamino)methyl]-N-ethyl-N-propylaniline
CID 55147217
4-ethenyl-N-ethyl-N-propylaniline
CID 89377389
4-bromo-N,N-dipropylaniline
CID 10445113
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
5-(bromomethyl)-N-ethyl-N-propylpyrimidin-2-amine
CID 107079952
4-(1-aminoethyl)-N-ethyl-N-propylaniline
CID 43268863
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-ethyl-N-propylaniline?
The IUPAC name of 4-(bromomethyl)-N-ethyl-N-propylaniline (CID 107079955) is 4-(bromomethyl)-N-ethyl-N-propylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-ethyl-N-propylaniline?
The canonical SMILES for 4-(bromomethyl)-N-ethyl-N-propylaniline is CCCN(CC)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-ethyl-N-propylaniline?
The InChIKey is PISXPDHZRZHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-3-9-14(4-2)12-7-5-11(10-13)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-ethyl-N-propylaniline?
4-(bromomethyl)-N-ethyl-N-propylaniline has a molecular weight of 256.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-ethyl-N-propylaniline is sourced from PubChem (CID 107079955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).