4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline

C14H19BrClN — CID 107081391

IUPAC4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
SMILESCCCN(CC1CC1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C14H19BrClN/c1-2-7-17(10-11-3-4-11)14-6-5-12(9-15)8-13(14)16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyGYNKRMVZKMOWFU-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.86
Rot. Bonds6

About 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline

4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline (PubChem CID 107081391) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
PubChem CID107081391
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
SMILESCCCN(CC1CC1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C14H19BrClN/c1-2-7-17(10-11-3-4-11)14-6-5-12(9-15)8-13(14)16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyGYNKRMVZKMOWFU-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde
CID 81144951
1-[3-chloro-4-[cyclopropylmethyl(propyl)amino]phenyl]ethanone
CID 62909830
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
CID 107081442
4-(2-aminobutyl)-2-chloro-N,N-bis(cyclopropylmethyl)aniline
CID 81159789
4-(2-aminoethyl)-2-chloro-N,N-bis(cyclopropylmethyl)aniline
CID 81166471
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
CID 107870469
N-(cyclopropylmethyl)-2-methyl-4-(methylaminomethyl)-N-propylaniline
CID 62122570
4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
CID 107083639
4-(bromomethyl)-2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 107083773

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline?
The IUPAC name of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline (CID 107081391) is 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline is CCCN(CC1CC1)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline?
The InChIKey is GYNKRMVZKMOWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c1-2-7-17(10-11-3-4-11)14-6-5-12(9-15)8-13(14)16/h5-6,8,11H,2-4,7,9-10H2,1H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline?
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline has a molecular weight of 316.67 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline is sourced from PubChem (CID 107081391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).