N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline

C15H23Cl2N — CID 81151646

IUPACN-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
SMILESCCCCN(c1ccc(CCl)cc1Cl)C(C)CC
InChIInChI=1S/C15H23Cl2N/c1-4-6-9-18(12(3)5-2)15-8-7-13(11-16)10-14(15)17/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyZCHKYNNLNAPFRH-UHFFFAOYSA-N
MW288.26 g/mol
LogP5.48
Rot. Bonds7

About N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline

N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline (PubChem CID 81151646) has the molecular formula C15H23Cl2N and a molecular weight of 288.26 g/mol. Its IUPAC name is N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline.

Molecular Properties

Compound NameN-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
PubChem CID81151646
Molecular FormulaC15H23Cl2N
Molecular Weight288.26 g/mol
Exact Mass287.12
IUPAC NameN-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
SMILESCCCCN(c1ccc(CCl)cc1Cl)C(C)CC
InChIInChI=1S/C15H23Cl2N/c1-4-6-9-18(12(3)5-2)15-8-7-13(11-16)10-14(15)17/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyZCHKYNNLNAPFRH-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 55.48
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

4-(2-aminopropyl)-N-butan-2-yl-N-butyl-2-chloroaniline
CID 81165870
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345
2-chloro-4-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 81151954
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
N-butan-2-yl-N-butyl-5-chloro-6-(chloromethyl)pyridin-2-amine
CID 55197665
2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
CID 107870442
2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
CID 63511484
2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline
CID 81151535
N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline
CID 55005435
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline?
The IUPAC name of N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline (CID 81151646) is N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline.
What is the SMILES notation for N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline?
The canonical SMILES for N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline is CCCCN(c1ccc(CCl)cc1Cl)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline?
The InChIKey is ZCHKYNNLNAPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N/c1-4-6-9-18(12(3)5-2)15-8-7-13(11-16)10-14(15)17/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline?
N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline has a molecular weight of 288.26 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline is sourced from PubChem (CID 81151646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).