N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine

C16H26ClNO — CID 81016189

IUPACN-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine
SMILESCOc1cc(C(C)C(C)CNC(C)(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO/c1-11(10-18-16(3,4)5)12(2)13-7-8-14(17)15(9-13)19-6/h7-9,11-12,18H,10H2,1-6H3
InChIKeyVBEYLLSMNDJDAB-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.48
Rot. Bonds5

About N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine

N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine (PubChem CID 81016189) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine
PubChem CID81016189
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC NameN-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine
SMILESCOc1cc(C(C)C(C)CNC(C)(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO/c1-11(10-18-16(3,4)5)12(2)13-7-8-14(17)15(9-13)19-6/h7-9,11-12,18H,10H2,1-6H3
InChIKeyVBEYLLSMNDJDAB-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine?
The IUPAC name of N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine (CID 81016189) is N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine?
The canonical SMILES for N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine is COc1cc(C(C)C(C)CNC(C)(C)C)ccc1Cl.
What is the InChIKey of N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine?
The InChIKey is VBEYLLSMNDJDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-11(10-18-16(3,4)5)12(2)13-7-8-14(17)15(9-13)19-6/h7-9,11-12,18H,10H2,1-6H3.
What are the key properties of N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine?
N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine is sourced from PubChem (CID 81016189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).