N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline

C18H21Cl2N — CID 63421765

IUPACN-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline
SMILESCCCCc1ccc(C(C)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C18H21Cl2N/c1-3-4-6-14-9-11-15(12-10-14)13(2)21-17-8-5-7-16(19)18(17)20/h5,7-13,21H,3-4,6H2,1-2H3
InChIKeyCNJATCNIBOEZPU-UHFFFAOYSA-N
MW322.28 g/mol
LogP6.51
Rot. Bonds6

About N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline

N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline (PubChem CID 63421765) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline.

Molecular Properties

Compound NameN-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline
PubChem CID63421765
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC NameN-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline
SMILESCCCCc1ccc(C(C)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C18H21Cl2N/c1-3-4-6-14-9-11-15(12-10-14)13(2)21-17-8-5-7-16(19)18(17)20/h5,7-13,21H,3-4,6H2,1-2H3
InChIKeyCNJATCNIBOEZPU-UHFFFAOYSA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-butylphenyl)ethyl]-2-methylpyridin-3-amine
CID 79041686
2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43096870
2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
CID 81269540
1-(4-butylphenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43096351
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-methylaniline
CID 43097085
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43119123
4-butyl-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43100000
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
2,5-dichloro-4-methyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 104726147
1-(4-butylphenyl)-1-(2-chlorophenyl)-N-methylmethanamine
CID 43484310
4-chloro-N-[1-(4-propylphenyl)ethyl]pyridin-3-amine
CID 83166730

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline?
The IUPAC name of N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline (CID 63421765) is N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline.
What is the SMILES notation for N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline?
The canonical SMILES for N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline is CCCCc1ccc(C(C)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline?
The InChIKey is CNJATCNIBOEZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N/c1-3-4-6-14-9-11-15(12-10-14)13(2)21-17-8-5-7-16(19)18(17)20/h5,7-13,21H,3-4,6H2,1-2H3.
What are the key properties of N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline?
N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline has a molecular weight of 322.28 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline is sourced from PubChem (CID 63421765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).