4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline

C17H27BrClN — CID 107870469

IUPAC4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
SMILESCC(C)CCN(CCC(C)C)c1ccc(CBr)cc1Cl
InChIInChI=1S/C17H27BrClN/c1-13(2)7-9-20(10-8-14(3)4)17-6-5-15(12-18)11-16(17)19/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyOTQXZTKFCLPGHU-UHFFFAOYSA-N
MW360.77 g/mol
LogP6.13
Rot. Bonds8

About 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline

4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline (PubChem CID 107870469) has the molecular formula C17H27BrClN and a molecular weight of 360.77 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
PubChem CID107870469
Molecular FormulaC17H27BrClN
Molecular Weight360.77 g/mol
Exact Mass359.10
IUPAC Name4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
SMILESCC(C)CCN(CCC(C)C)c1ccc(CBr)cc1Cl
InChIInChI=1S/C17H27BrClN/c1-13(2)7-9-20(10-8-14(3)4)17-6-5-15(12-18)11-16(17)19/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyOTQXZTKFCLPGHU-UHFFFAOYSA-N
XLogP6.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.77
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline?
The IUPAC name of 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline (CID 107870469) is 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline is CC(C)CCN(CCC(C)C)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline?
The InChIKey is OTQXZTKFCLPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrClN/c1-13(2)7-9-20(10-8-14(3)4)17-6-5-15(12-18)11-16(17)19/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline?
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline has a molecular weight of 360.77 g/mol, XLogP of 6.13, 8 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,N-bis(3-methylbutyl)aniline is sourced from PubChem (CID 107870469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).