N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

C17H27Cl2N — CID 17333555

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H26ClN.ClH/c1-16(2,3)13-17(4,5)19-12-6-7-14-8-10-15(18)11-9-14;/h6-11,19H,12-13H2,1-5H3;1H/b7-6+;
InChIKeyOMTIBTXSRKPAIQ-UHDJGPCESA-N
MW316.32 g/mol
LogP5.58
Rot. Bonds5

About N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (PubChem CID 17333555) has the molecular formula C17H27Cl2N and a molecular weight of 316.32 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
PubChem CID17333555
Molecular FormulaC17H27Cl2N
Molecular Weight316.32 g/mol
Exact Mass315.15
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H26ClN.ClH/c1-16(2,3)13-17(4,5)19-12-6-7-14-8-10-15(18)11-9-14;/h6-11,19H,12-13H2,1-5H3;1H/b7-6+;
InChIKeyOMTIBTXSRKPAIQ-UHDJGPCESA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (CID 17333555) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is CC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The InChIKey is OMTIBTXSRKPAIQ-UHDJGPCESA-N. The full InChI is InChI=1S/C17H26ClN.ClH/c1-16(2,3)13-17(4,5)19-12-6-7-14-8-10-15(18)11-9-14;/h6-11,19H,12-13H2,1-5H3;1H/b7-6+;.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride has a molecular weight of 316.32 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is sourced from PubChem (CID 17333555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).