N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine

C21H27Cl2N — CID 71277060

IUPACN-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27Cl2N/c1-15(5-6-16-9-12-19(22)20(23)13-16)24-14-17-7-10-18(11-8-17)21(2,3)4/h7-13,15,24H,5-6,14H2,1-4H3
InChIKeyCKJLJSAHSFDMFJ-UHFFFAOYSA-N
MW364.36 g/mol
LogP6.40
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine

N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine (PubChem CID 71277060) has the molecular formula C21H27Cl2N and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine
PubChem CID71277060
Molecular FormulaC21H27Cl2N
Molecular Weight364.36 g/mol
Exact Mass363.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27Cl2N/c1-15(5-6-16-9-12-19(22)20(23)13-16)24-14-17-7-10-18(11-8-17)21(2,3)4/h7-13,15,24H,5-6,14H2,1-4H3
InChIKeyCKJLJSAHSFDMFJ-UHFFFAOYSA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine (CID 71277060) is N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine is CC(CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine?
The InChIKey is CKJLJSAHSFDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N/c1-15(5-6-16-9-12-19(22)20(23)13-16)24-14-17-7-10-18(11-8-17)21(2,3)4/h7-13,15,24H,5-6,14H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine?
N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine has a molecular weight of 364.36 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-(3,4-dichlorophenyl)butan-2-amine is sourced from PubChem (CID 71277060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).