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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Related Compounds

2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
CID 107870442
[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
CID 107870425
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline
CID 81151535
4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
CID 107083639
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 107081391
4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
CID 107870160
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082262
[3-chloro-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]methanol
CID 81151916
3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
CID 107079503

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).