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

CID 69075
CID 69075
CID 69177
CID 69177
CID 100400
CID 100400
CID 139365
CID 139365
CID 6429430
CID 6429430
CID 783342
CID 783342
CID 318983
CID 318983
CID 136612
CID 136612
CID 51945
CID 51945
CID 24193967
CID 24193967
CID 15763454
CID 15763454
CID 89754
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).