2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline

C17H27Cl2N — CID 107870442

IUPAC2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
SMILESCC(C)CCN(CCC(C)C)c1ccc(CCl)cc1Cl
InChIInChI=1S/C17H27Cl2N/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
InChIKeyOLEHRPGXKLNOAH-UHFFFAOYSA-N
MW316.32 g/mol
LogP5.98
Rot. Bonds8

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

2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline (PubChem CID 107870442) has the molecular formula C17H27Cl2N and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
PubChem CID107870442
Molecular FormulaC17H27Cl2N
Molecular Weight316.32 g/mol
Exact Mass315.15
IUPAC Name2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
SMILESCC(C)CCN(CCC(C)C)c1ccc(CCl)cc1Cl
InChIInChI=1S/C17H27Cl2N/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
InChIKeyOLEHRPGXKLNOAH-UHFFFAOYSA-N
XLogP5.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.32
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline?
The IUPAC name of 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline (CID 107870442) is 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline?
The canonical SMILES for 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline is CC(C)CCN(CCC(C)C)c1ccc(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline?
The InChIKey is OLEHRPGXKLNOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N/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 2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline?
2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline has a molecular weight of 316.32 g/mol, XLogP of 5.98, 8 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,N-bis(3-methylbutyl)aniline is sourced from PubChem (CID 107870442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).