5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline

C14H21BrClN — CID 63541934

IUPAC5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1cc(Br)ccc1CCl)C(C)C
InChIInChI=1S/C14H21BrClN/c1-10(2)9-17(11(3)4)14-7-13(15)6-5-12(14)8-16/h5-7,10-11H,8-9H2,1-4H3
InChIKeyKSMUKUIHGJNOMP-UHFFFAOYSA-N
MW318.69 g/mol
LogP5.06
Rot. Bonds5

About 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline

5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline (PubChem CID 63541934) has the molecular formula C14H21BrClN and a molecular weight of 318.69 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
PubChem CID63541934
Molecular FormulaC14H21BrClN
Molecular Weight318.69 g/mol
Exact Mass317.05
IUPAC Name5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1cc(Br)ccc1CCl)C(C)C
InChIInChI=1S/C14H21BrClN/c1-10(2)9-17(11(3)4)14-7-13(15)6-5-12(14)8-16/h5-7,10-11H,8-9H2,1-4H3
InChIKeyKSMUKUIHGJNOMP-UHFFFAOYSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.69
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(2-methylpropyl)-N-propan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 63553056
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
CID 173377979
5-bromo-2-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005331
5-(chloromethyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylpyridin-4-amine
CID 81235646
[4-bromo-2-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 79483470
5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 63568192
5-chloro-4-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylpyridin-2-amine
CID 114920954
5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 107082009
4-bromo-2-(bromomethyl)-1-(chloromethyl)benzene
CID 90107482
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 63070706

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline (CID 63541934) is 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline is CC(C)CN(c1cc(Br)ccc1CCl)C(C)C.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
The InChIKey is KSMUKUIHGJNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN/c1-10(2)9-17(11(3)4)14-7-13(15)6-5-12(14)8-16/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline?
5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline has a molecular weight of 318.69 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline is sourced from PubChem (CID 63541934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).