1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine

C18H21Cl2N — CID 63415791

IUPAC1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(C(N)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2N/c1-18(2,3)14-7-5-13(6-8-14)17(21)11-12-4-9-15(19)16(20)10-12/h4-10,17H,11,21H2,1-3H3
InChIKeyGJWXJFYZYKGRCT-UHFFFAOYSA-N
MW322.28 g/mol
LogP5.53
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine

1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine (PubChem CID 63415791) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine
PubChem CID63415791
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC Name1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(C(N)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2N/c1-18(2,3)14-7-5-13(6-8-14)17(21)11-12-4-9-15(19)16(20)10-12/h4-10,17H,11,21H2,1-3H3
InChIKeyGJWXJFYZYKGRCT-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107992613
4-[1-amino-2-(3,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105136553
2-(4-bromophenyl)-1-(4-tert-butylphenyl)ethanamine
CID 43106267
1-(4-bromo-3-chlorophenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 81296108
2-(3-chloro-4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 103043034
1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
CID 102622505
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 115842871
1-(3-chlorophenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 55139269
1-(3,4-dichlorophenyl)-3-(4-propan-2-ylphenyl)propan-2-amine
CID 63415619
2-(4-tert-butylphenyl)-1-pyrimidin-5-ylethanamine
CID 102923357
2-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 103039768
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 63046819

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine (CID 63415791) is 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine is CC(C)(C)c1ccc(C(N)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine?
The InChIKey is GJWXJFYZYKGRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N/c1-18(2,3)14-7-5-13(6-8-14)17(21)11-12-4-9-15(19)16(20)10-12/h4-10,17H,11,21H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine?
1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine has a molecular weight of 322.28 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 63415791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).