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

C17H26ClN — CID 6387613

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN/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/b7-6+
InChIKeyBATTVYQXHZAECV-VOTSOKGWSA-N
MW279.86 g/mol
LogP5.16
Rot. Bonds5

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

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 6387613) has the molecular formula C17H26ClN and a molecular weight of 279.86 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine
PubChem CID6387613
Molecular FormulaC17H26ClN
Molecular Weight279.86 g/mol
Exact Mass279.18
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN/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/b7-6+
InChIKeyBATTVYQXHZAECV-VOTSOKGWSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.86
LogP ≤ 55.16
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?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine (CID 6387613) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is BATTVYQXHZAECV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H26ClN/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/b7-6+.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 279.86 g/mol, XLogP of 5.16, 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 is sourced from PubChem (CID 6387613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).