2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline

C13H19Cl2N — CID 81151535

IUPAC2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1ccc(CCl)cc1Cl
InChIInChI=1S/C13H19Cl2N/c1-10(2)6-7-16(3)13-5-4-11(9-14)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyJFBJATLKSBIHCB-UHFFFAOYSA-N
MW260.21 g/mol
LogP4.56
Rot. Bonds5

About 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline

2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline (PubChem CID 81151535) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline
PubChem CID81151535
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1ccc(CCl)cc1Cl
InChIInChI=1S/C13H19Cl2N/c1-10(2)6-7-16(3)13-5-4-11(9-14)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyJFBJATLKSBIHCB-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 54.56
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
2-chloro-4-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 81151057
2-chloro-4-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 81151954
[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
CID 107870425
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
CID 107870469
N'-[4-(2-aminopropyl)-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 81165775
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
CID 81151646
4-(aminomethyl)-2-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81052956
[5-chloro-2-[methyl(3-methylbutyl)amino]phenyl]methanol
CID 114845343
5-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)pyridin-2-amine
CID 114920911
4-(chloromethyl)-2-methyl-N,N-bis(2-methylpropyl)aniline
CID 63539624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline?
The IUPAC name of 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline (CID 81151535) is 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline is CC(C)CCN(C)c1ccc(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline?
The InChIKey is JFBJATLKSBIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-10(2)6-7-16(3)13-5-4-11(9-14)8-12(13)15/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline?
2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline has a molecular weight of 260.21 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline is sourced from PubChem (CID 81151535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).