5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline

C15H23Cl2N — CID 114846444

IUPAC5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
SMILESCC(C)CN(CC(C)C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C15H23Cl2N/c1-11(2)9-18(10-12(3)4)15-7-14(17)6-5-13(15)8-16/h5-7,11-12H,8-10H2,1-4H3
InChIKeyYPMCNZSBTNMJFD-UHFFFAOYSA-N
MW288.26 g/mol
LogP5.20
Rot. Bonds6

About 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline

5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline (PubChem CID 114846444) has the molecular formula C15H23Cl2N and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
PubChem CID114846444
Molecular FormulaC15H23Cl2N
Molecular Weight288.26 g/mol
Exact Mass287.12
IUPAC Name5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
SMILESCC(C)CN(CC(C)C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C15H23Cl2N/c1-11(2)9-18(10-12(3)4)15-7-14(17)6-5-13(15)8-16/h5-7,11-12H,8-10H2,1-4H3
InChIKeyYPMCNZSBTNMJFD-UHFFFAOYSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 55.20
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

5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
CID 114846568
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
5-chloro-2-(chloromethyl)-N,N-bis(2-methoxyethyl)aniline
CID 114846465
5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 114846633
5-chloro-2-(chloromethyl)-N,N-bis(cyclopropylmethyl)aniline
CID 114846715
5-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114849511
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
2-[5-chloro-2-(ethylaminomethyl)-N-(2-methylpropyl)anilino]acetamide
CID 114850135
N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
CID 114846425
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline (CID 114846444) is 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline is CC(C)CN(CC(C)C)c1cc(Cl)ccc1CCl.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline?
The InChIKey is YPMCNZSBTNMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N/c1-11(2)9-18(10-12(3)4)15-7-14(17)6-5-13(15)8-16/h5-7,11-12H,8-10H2,1-4H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline?
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline has a molecular weight of 288.26 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline is sourced from PubChem (CID 114846444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).