4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline

C16H26ClN — CID 63539624

IUPAC4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline
SMILESCc1cc(CCl)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C16H26ClN/c1-12(2)10-18(11-13(3)4)16-7-6-15(9-17)8-14(16)5/h6-8,12-13H,9-11H2,1-5H3
InChIKeyAABNRUXBDNMFJD-UHFFFAOYSA-N
MW267.84 g/mol
LogP4.85
Rot. Bonds6

About 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline

4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline (PubChem CID 63539624) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline
PubChem CID63539624
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC Name4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline
SMILESCc1cc(CCl)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C16H26ClN/c1-12(2)10-18(11-13(3)4)16-7-6-15(9-17)8-14(16)5/h6-8,12-13H,9-11H2,1-5H3
InChIKeyAABNRUXBDNMFJD-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 54.85
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

Benzenamine, N,N-diethyl-2-methyl-
CID 69075
N,N-diethyl-p-toluidine
CID 69177
p-Toluidine, N,N-bis(2-chloroethyl)-
CID 100400
N,N,2,4,6-Pentamethylbenzenamine
CID 139365
4-ethenyl-N,N-diethylaniline
CID 6429430
(Cyclopropylmethyl)[4-(diethylamino)benzyl]propylamine
CID 783342
4-tert-Butyl-N,N-bis(2-chloroethyl)aniline
CID 318983
N,N,2,4-Tetramethylbenzenamine
CID 136612
N,N,N-Triethyl-4-methylanilinium iodide
CID 51945
Quinoline, 1,2,3,4-tetrahydro-1,6-dimethyl-, hydrochloride
CID 24193967
N,N-dibutyl-4-ethenylaniline
CID 15763454
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl-
CID 89754

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline?
The IUPAC name of 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline (CID 63539624) is 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline?
The canonical SMILES for 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline is Cc1cc(CCl)ccc1N(CC(C)C)CC(C)C.
What is the InChIKey of 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline?
The InChIKey is AABNRUXBDNMFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN/c1-12(2)10-18(11-13(3)4)16-7-6-15(9-17)8-14(16)5/h6-8,12-13H,9-11H2,1-5H3.
What are the key properties of 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline?
4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline has a molecular weight of 267.84 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline is sourced from PubChem (CID 63539624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).